1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid

C13H22O2 — CID 175865196

IUPAC1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC1C=CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H22O2/c1-3-4-5-7-11-8-6-9-13(2,10-11)12(14)15/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,15)
InChIKeyKGHILSFHYAJLPR-UHFFFAOYSA-N
MW210.32 g/mol
LogP3.62
Rot. Bonds5

About 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid

1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid (PubChem CID 175865196) has the molecular formula C13H22O2 and a molecular weight of 210.32 g/mol. Its IUPAC name is 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid
PubChem CID175865196
Molecular FormulaC13H22O2
Molecular Weight210.32 g/mol
Exact Mass210.16
IUPAC Name1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCC1C=CCC(C)(C(=O)O)C1
InChIInChI=1S/C13H22O2/c1-3-4-5-7-11-8-6-9-13(2,10-11)12(14)15/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,15)
InChIKeyKGHILSFHYAJLPR-UHFFFAOYSA-N
XLogP3.62
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid
CID 175865212
5,5-dimethyl-3-pentylcyclohexene
CID 123264098
2-hexyl-5-methyl-1,3-dioxane-5-carboxylic acid
CID 3477078
3-decylcyclobutene
CID 174421846
(3R)-3-hexylcyclohexene
CID 144775192
(3S)-3-nonylcyclopentene
CID 90814175
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
3-butyl-1-methylcyclohex-4-ene-1,3-dicarboxylic acid;hydron;tetrafluoroborate
CID 175302912
1-methyl-2-pentylbicyclo[1.1.0]butane
CID 90877052
acetic acid;2-pentylcyclopentan-1-ol
CID 71231001
1-hydroxy-4-pentylcyclohexane-1-carboxylic acid
CID 118325551
1-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid (CID 175865196) is 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid is CCCCCC1C=CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is KGHILSFHYAJLPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O2/c1-3-4-5-7-11-8-6-9-13(2,10-11)12(14)15/h6,8,11H,3-5,7,9-10H2,1-2H3,(H,14,15).
What are the key properties of 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid?
1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 210.32 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175865196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).