Thapsic Acid

CAS: 505-54-4 | C16H30O4

2D Structure

Loading 3D structure...

CAS Registry Number

505-54-4

SMILES

O=C(O)CCCCCCCCCCCCCCC(=O)O

InChI Key

QQHJDPROMQRDLA-UHFFFAOYSA-N

InChI

InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	286.41 g/mol	CAS Common Chemistry
	286.4119999999999 g/mol	RDKit
	286.412 g/mol	RDKit
Wikipedia Url	https://en.wikipedia.org/wiki/Thapsic_acid	CAS Common Chemistry
Canonical SMILES	O=C(O)CCCCCCCCCCCCCCC(=O)O	CAS Common Chemistry
InChI	InChI=1S/C16H30O4/c17-15(18)13-11-9-7-5-3-1-2-4-6-8-10-12-14-16(19)20/h1-14H2,(H,17,18)(H,19,20)	CAS Common Chemistry
InChI Key	InChIKey=QQHJDPROMQRDLA-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	113 °C	CAS Common Chemistry
Name	Hexadecanedioic acid	CAS Common Chemistry
	Thapsic acid	CAS Common Chemistry
Heavy Atom Count	20	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	2	RDKit
Rotatable Bonds	15	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	74.6 Å²	RDKit
LogP	4.6170000000000035	RDKit
	4.617	RDKit
	4.73	chempirical lib
Molar Refractivity	79.90960000000005 cm³/mol	RDKit
Ring Count	0	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.875	RDKit
	0.88	chempirical lib
Exact Mass	286.21440944 g/mol	RDKit
Boiling Point	184-188 °C @ 0.07 Torr	CAS Common Chemistry

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C16H30O4.