(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid

C15H24O2 — CID 102342706

IUPAC(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C(=O)O)[C@H]12
InChIInChI=1S/C15H24O2/c1-10-6-5-8-14(2,3)11-7-9-15(4,12(10)11)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17)/t11-,12-,15+/m1/s1
InChIKeyMAFRTDSECYVFDR-JMSVASOKSA-N
MW236.35 g/mol
LogP3.87
Rot. Bonds1

About (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid

(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid (PubChem CID 102342706) has the molecular formula C15H24O2 and a molecular weight of 236.35 g/mol. Its IUPAC name is (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
PubChem CID102342706
Molecular FormulaC15H24O2
Molecular Weight236.35 g/mol
Exact Mass236.18
IUPAC Name(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid
SMILESC=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C(=O)O)[C@H]12
InChIInChI=1S/C15H24O2/c1-10-6-5-8-14(2,3)11-7-9-15(4,12(10)11)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17)/t11-,12-,15+/m1/s1
InChIKeyMAFRTDSECYVFDR-JMSVASOKSA-N
XLogP3.87
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.35
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carbonitrile
CID 134965391
2-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]acetic acid
CID 130663138
(2S,3aS,6aS)-2-hydroxy-3-[(1R)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3,3a,4,6a-tetrahydro-2H-furo[2,3-b]furan-5-one
CID 177406336
[(8R)-8-[(1R,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulen-1-yl]-3-oxo-2,7-dioxabicyclo[3.2.1]octan-6-yl] acetate
CID 134946663
(E)-4-[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]-3-methylbut-3-en-2-one
CID 25155605
2-hydroxy-1,3-dimethylcyclopentane-1-carboxylic acid
CID 130685696
ethene;1,2,2-trimethyl-6-methylidenecyclohexane-1-carboxylic acid
CID 174766261
[(1S)-2,2-dimethyl-6-methylidenecyclohexyl]sulfonylbenzene
CID 101227457
(E)-1-(2,2-dimethyl-6-methylidenecyclohexyl)pent-2-en-1-one
CID 23338052
5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalene-1-carboxylic acid
CID 72815020
5-(2,2-dimethyl-6-methylidenecyclohexyl)-3-methylpentanoic acid
CID 75163682
(1R,4aS,5S,8aS)-5-(hydroxymethyl)-1,4a-dimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalene-1-carboxylic acid
CID 162882889

Frequently Asked Questions

What is the IUPAC name of (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid?
The IUPAC name of (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid (CID 102342706) is (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid.
What is the SMILES notation for (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid?
The canonical SMILES for (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid is C=C1CCCC(C)(C)[C@@H]2CC[C@](C)(C(=O)O)[C@H]12.
What is the InChIKey of (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid?
The InChIKey is MAFRTDSECYVFDR-JMSVASOKSA-N. The full InChI is InChI=1S/C15H24O2/c1-10-6-5-8-14(2,3)11-7-9-15(4,12(10)11)13(16)17/h11-12H,1,5-9H2,2-4H3,(H,16,17)/t11-,12-,15+/m1/s1.
What are the key properties of (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid?
(1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid has a molecular weight of 236.35 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aR,8aS)-1,4,4-trimethyl-8-methylidene-3,3a,5,6,7,8a-hexahydro-2H-azulene-1-carboxylic acid is sourced from PubChem (CID 102342706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).