(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid

C15H22O2 — CID 5459294

IUPAC(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
SMILESC=C1CC/C=C(/C(=O)O)CC[C@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/b11-6+/t12-,13+/m1/s1
InChIKeyNXPSZVSYBXSYPZ-YCBFNFSOSA-N
MW234.34 g/mol
LogP3.79
Rot. Bonds1

About (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid

(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid (PubChem CID 5459294) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid.

Molecular Properties

Compound Name(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
PubChem CID5459294
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid
SMILESC=C1CC/C=C(/C(=O)O)CC[C@H]2[C@@H]1CC2(C)C
InChIInChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/b11-6+/t12-,13+/m1/s1
InChIKeyNXPSZVSYBXSYPZ-YCBFNFSOSA-N
XLogP3.79
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-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

Frequently Asked Questions

What is the IUPAC name of (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The IUPAC name of (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid (CID 5459294) is (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid.
What is the SMILES notation for (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The canonical SMILES for (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid is C=C1CC/C=C(/C(=O)O)CC[C@H]2[C@@H]1CC2(C)C.
What is the InChIKey of (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
The InChIKey is NXPSZVSYBXSYPZ-YCBFNFSOSA-N. The full InChI is InChI=1S/C15H22O2/c1-10-5-4-6-11(14(16)17)7-8-13-12(10)9-15(13,2)3/h6,12-13H,1,4-5,7-9H2,2-3H3,(H,16,17)/b11-6+/t12-,13+/m1/s1.
What are the key properties of (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid?
(1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.79, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E,9S)-11,11-dimethyl-8-methylidenebicyclo[7.2.0]undec-4-ene-4-carboxylic acid is sourced from PubChem (CID 5459294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).