(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid

C8H12O2 — CID 10986316

IUPAC(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyUTEIUSUWIZICDO-BQBZGAKWSA-N
MW140.18 g/mol
LogP1.67
Rot. Bonds1

About (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid

(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 10986316) has the molecular formula C8H12O2 and a molecular weight of 140.18 g/mol. Its IUPAC name is (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID10986316
Molecular FormulaC8H12O2
Molecular Weight140.18 g/mol
Exact Mass140.08
IUPAC Name(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid
SMILESC[C@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7-/m0/s1
InChIKeyUTEIUSUWIZICDO-BQBZGAKWSA-N
XLogP1.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.18
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid (CID 10986316) is (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid is C[C@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is UTEIUSUWIZICDO-BQBZGAKWSA-N. The full InChI is InChI=1S/C8H12O2/c1-6-4-2-3-5-7(6)8(9)10/h2-3,6-7H,4-5H2,1H3,(H,9,10)/t6-,7-/m0/s1.
What are the key properties of (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid?
(1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 140.18 g/mol, XLogP of 1.67, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 10986316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).