(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid

C15H22O2 — CID 134716638

IUPAC(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid
SMILESCC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1
InChIInChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyIQKSHFZTCNUYOT-LLVKDONJSA-N
MW234.34 g/mol
LogP3.93
Rot. Bonds2

About (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid

(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 134716638) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid
PubChem CID134716638
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid
SMILESCC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1
InChIInChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1
InChIKeyIQKSHFZTCNUYOT-LLVKDONJSA-N
XLogP3.93
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Perillic Acid
CID 1256
Artemisinic Acid
CID 10922465
(S)-Oleuropeic acid
CID 12313716
Oleuropeic acid
CID 188320
Hinokiic acid
CID 12310495
(S)-(-)-Perillic acid
CID 2724160
(2R,4aR,8aR)-1,2,3,4,4a,5,6,8a-Octahydro-4a,8-dimethyl-alpha-methylene-2-naphthaleneacetic acid
CID 168796
NCGC00169769-02_C15H22O2_2-Naphthaleneacetic acid, 1,2,3,5,6,7,8,8a-octahydro-8,8a-dimethyl-alpha-methylene-, (2R,8S,8aR)-
CID 23786282
Perillic Acid (-)
CID 5702197
Isocostic acid
CID 10922464
Tessaric Acid
CID 14527134
2,6,6-Trimethylcyclohexene-1-carboxylic acid
CID 3013889

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid (CID 134716638) is (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid is CC1(C)CCC=C([C@@H]2CC=C(C(=O)O)CC2)C1.
What is the InChIKey of (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is IQKSHFZTCNUYOT-LLVKDONJSA-N. The full InChI is InChI=1S/C15H22O2/c1-15(2)9-3-4-13(10-15)11-5-7-12(8-6-11)14(16)17/h4,7,11H,3,5-6,8-10H2,1-2H3,(H,16,17)/t11-/m1/s1.
What are the key properties of (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid?
(4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 234.34 g/mol, XLogP of 3.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(5,5-dimethylcyclohexen-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 134716638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).