5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid

C14H24O2 — CID 175865212

IUPAC5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H24O2/c1-3-4-5-6-8-12-9-7-10-14(2,11-12)13(15)16/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,15,16)
InChIKeyBBASGFBISAICII-UHFFFAOYSA-N
MW224.34 g/mol
LogP4.01
Rot. Bonds6

About 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid

5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 175865212) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID175865212
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Name5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCCCCCCC1C=CCC(C)(C(=O)O)C1
InChIInChI=1S/C14H24O2/c1-3-4-5-6-8-12-9-7-10-14(2,11-12)13(15)16/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,15,16)
InChIKeyBBASGFBISAICII-UHFFFAOYSA-N
XLogP4.01
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 54.01
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

1-methyl-5-pentylcyclohex-3-ene-1-carboxylic acid
CID 175865196
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-heptyl-4-methylpiperidine-4-carboxylic acid
CID 55176415
1,1-dimethyl-2-octylcyclopropane
CID 15329257
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
2-butyl-3-pentadecyloxirane-2-carboxylic acid
CID 22078452
CID 11459117
CID 11459117
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid (CID 175865212) is 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid is CCCCCCC1C=CCC(C)(C(=O)O)C1.
What is the InChIKey of 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is BBASGFBISAICII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O2/c1-3-4-5-6-8-12-9-7-10-14(2,11-12)13(15)16/h7,9,12H,3-6,8,10-11H2,1-2H3,(H,15,16).
What are the key properties of 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid?
5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 224.34 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 175865212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).