chempirical

Valerenic acid

C15H22O2CAS 3569-10-6234.34 g/mol

Open in Covalent MOL file
OOH
AlkeneCarboxylic acid

Properties

Molecular formula
C15H22O2
Molar mass
234.34 g/mol
Exact mass
234.1620 Da
Melting point
140–142 °C
logP
3.79Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
2
Stereocentres
S, R, Rin SMILES atom order

Identifiers

CAS number
3569-10-6
SMILES
CC1=C2[C@H](/C=C(C)C(=O)O)CC[C@@H](C)[C@H]2CC1
InChIKey
FEBNTWHYQKGEIQ-SUKRRCERSA-N
InChI
InChI=1S/C15H22O2/c1-9-4-6-12(8-11(3)15(16)17)14-10(2)5-7-13(9)14/h8-9,12-13H,4-7H2,1-3H3,(H,16,17)/b11-8+/t9-,12+,13-/m1/s1

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

6 names
  • 2-Propenoic acid, 3-[(4S,7R,7aR)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-, (2E)-
  • Indene-4-acrylic acid, 2,4,5,6,7,7a-hexahydro-α,3,7-trimethyl-
  • 2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-, [4S-[4α(E),7β,7aα]]-
  • (2E)-3-[(4S,7R,7aR)-2,4,5,6,7,7a-Hexahydro-3,7-dimethyl-1H-inden-4-yl]-2-methyl-2-propenoic acid
  • (-)-Valerenic acid
  • Nardin

Work with Valerenic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Artemisinic acid80286-58-437 % similar (E)-2-Methyl-2-pentenoic acid16957-70-333 % similar 2-Methyl-2-pentenoic acid3142-72-133 % similar Angelic acid565-63-933 % similar Tiglic acid80-59-133 % similar Citraconic acid498-23-731 % similar Crocetin27876-94-431 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

3,5-Di-tert-butyl-4-hydroxybenzaldehyde1620-98-0 3,5-Bis(1,1-dimethylethyl)benzoic acid16225-26-6 2-Methyl-2-adamantyl methacrylate177080-67-0 Curcumenol19431-84-6 4-(Octyloxy)benzaldehyde24083-13-4 4-Octylbenzoic acid3575-31-3 3,5-Di-tert-butylsalicylaldehyde37942-07-7 4-Methylphenyl octanoate59558-23-5

Elsewhere

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