4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid

C14H24O3 — CID 90428886

IUPAC4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(C)CCCC1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-11(17-3)5-4-6-12-7-9-14(2,10-8-12)13(15)16/h7,11H,4-6,8-10H2,1-3H3,(H,15,16)
InChIKeyNOLOJGUSOAHWAC-UHFFFAOYSA-N
MW240.34 g/mol
LogP3.39
Rot. Bonds6

About 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid

4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid (PubChem CID 90428886) has the molecular formula C14H24O3 and a molecular weight of 240.34 g/mol. Its IUPAC name is 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid
PubChem CID90428886
Molecular FormulaC14H24O3
Molecular Weight240.34 g/mol
Exact Mass240.17
IUPAC Name4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid
SMILESCOC(C)CCCC1=CCC(C)(C(=O)O)CC1
InChIInChI=1S/C14H24O3/c1-11(17-3)5-4-6-12-7-9-14(2,10-8-12)13(15)16/h7,11H,4-6,8-10H2,1-3H3,(H,15,16)
InChIKeyNOLOJGUSOAHWAC-UHFFFAOYSA-N
XLogP3.39
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.34
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(1-Methylethyl)-3-cyclohexene-1-carboxylic acid
CID 62117
3-Cyclohexene-1-carboxylic acid, 1-methyl-4-(4-methyl-3-penten-1-yl)-, methyl ester
CID 89480
Zeaxanthin Monopalmitate
CID 87758815
Alpha-(4-isobutyl(cyclohexen-1-yl))propionic acid
CID 118107
1-Cyclohexeneacetic acid, alpha-ethyl-4-isobutyl-, dl-
CID 118108
1-Cyclohexene-1-acetic acid, alpha,alpha-dimethyl-4-(2-methylpropyl)-, (+-)-
CID 3039525
Methyl 1-methyl-3-(4-methyl-3-pentenyl)-3-cyclohexene-1-carboxylate
CID 103426
4-(2,6,6-Trimethyl-cyclohex-1-enyl)-butyric acid
CID 606866
4-(4-Methyl-3-pentenyl)-3-cyclohexen-1-carboxylic acid
CID 15745074
Rehmapicrogenin
CID 15693863
(3S)-3-hydroxy-2,6,6-trimethylcyclohexene-1-carboxylic acid
CID 132009975
2-[(1S,6R)-3-methyl-6-(prop-1-en-2-yl)cyclohex-2-en-1-yl]acetic acid
CID 21603107

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid (CID 90428886) is 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid is COC(C)CCCC1=CCC(C)(C(=O)O)CC1.
What is the InChIKey of 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid?
The InChIKey is NOLOJGUSOAHWAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O3/c1-11(17-3)5-4-6-12-7-9-14(2,10-8-12)13(15)16/h7,11H,4-6,8-10H2,1-3H3,(H,15,16).
What are the key properties of 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid?
4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid has a molecular weight of 240.34 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxypentyl)-1-methylcyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 90428886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).