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Molecule
Estra-1,3,5(10),16-Tetraen-3-Ol
CAS: 1150-90-9 · C18H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1150-90-9
- Molecular Formula
- C18H22O
- Molecular Mass
- 254.37 g/mol
Identifiers
CAS Registry Number
1150-90-9
SMILES
C[C@@]12C=CC[C@H]1[C@@H]1CCc3cc(O)ccc3[C@H]1CC2
InChI Key
CRMOMCHYBNOFIV-BDXSIMOUSA-N
InChI
InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1
Names and Synonyms
- Estra-1,3,5(10),16-Tetraen-3-Ol Synonym
- Estra-1,3,5(10),16-tetraen-3-ol Synonym
- Compound 742 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 254.37 g/mol | CAS Common Chemistry |
| 254.373 g/mol | RDKit | |
| Canonical SMILES | OC1=CC=C2C(=C1)CCC3C2CCC4(C=CCC34)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=CRMOMCHYBNOFIV-BDXSIMOUSA-N | CAS Common Chemistry |
| Melting Point | 128.5-130 °C | CAS Common Chemistry |
| Name | Estra-1,3,5(10),16-tetraen-3-ol | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.414400000000004 | RDKit |
| 4.4144 | RDKit | |
| 4.57 | chempirical lib | |
| Molar Refractivity | 77.24680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 254.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 254.37 g/mol. Edit any field — others recompute live.
