1-pentylcyclohexane-1-carboxylate

C12H21O2- — CID 22407698

IUPAC1-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1(C(=O)[O-])CCCCC1
InChIInChI=1S/C12H22O2/c1-2-3-5-8-12(11(13)14)9-6-4-7-10-12/h2-10H2,1H3,(H,13,14)/p-1
InChIKeyZOSBAYFWABIRBV-UHFFFAOYSA-M
MW197.30 g/mol
LogP2.27
Rot. Bonds5

About 1-pentylcyclohexane-1-carboxylate

1-pentylcyclohexane-1-carboxylate (PubChem CID 22407698) has the molecular formula C12H21O2- and a molecular weight of 197.30 g/mol. Its IUPAC name is 1-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name1-pentylcyclohexane-1-carboxylate
PubChem CID22407698
Molecular FormulaC12H21O2-
Molecular Weight197.30 g/mol
Exact Mass197.15
IUPAC Name1-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1(C(=O)[O-])CCCCC1
InChIInChI=1S/C12H22O2/c1-2-3-5-8-12(11(13)14)9-6-4-7-10-12/h2-10H2,1H3,(H,13,14)/p-1
InChIKeyZOSBAYFWABIRBV-UHFFFAOYSA-M
XLogP2.27
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.30
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octylcyclononane-1-carboxylic acid
CID 71245674
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-butylcyclohexane-1-carboxamide
CID 57018178
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
1-decylcyclobutane-1-carboxamide
CID 10037267
1-(4-amino-4-oxobutyl)cycloheptane-1-carboxamide;1-(8-amino-8-oxooctyl)cycloheptane-1-carboxamide;decanamide
CID 70614792
potassium;bis(1-(2-ethyldodecyl)cyclotridecane-1-carboxylate);rubidium(1+)
CID 20510723
hexadecanoyl 1-tetradecylcycloheptane-1-carboperoxoate
CID 142756919
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
1-(1-octylcyclopropyl)ethanone
CID 22042371
4-pentylbicyclo[2.2.2]octane-1-carboxylate
CID 22174046

Frequently Asked Questions

What is the IUPAC name of 1-pentylcyclohexane-1-carboxylate?
The IUPAC name of 1-pentylcyclohexane-1-carboxylate (CID 22407698) is 1-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for 1-pentylcyclohexane-1-carboxylate?
The canonical SMILES for 1-pentylcyclohexane-1-carboxylate is CCCCCC1(C(=O)[O-])CCCCC1.
What is the InChIKey of 1-pentylcyclohexane-1-carboxylate?
The InChIKey is ZOSBAYFWABIRBV-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H22O2/c1-2-3-5-8-12(11(13)14)9-6-4-7-10-12/h2-10H2,1H3,(H,13,14)/p-1.
What are the key properties of 1-pentylcyclohexane-1-carboxylate?
1-pentylcyclohexane-1-carboxylate has a molecular weight of 197.30 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 22407698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).