heptyl 1-heptylcyclohexane-1-carboxylate

C21H40O2 — CID 118023619

IUPACheptyl 1-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(CCCCCCC)CCCCC1
InChIInChI=1S/C21H40O2/c1-3-5-7-9-12-16-21(17-13-11-14-18-21)20(22)23-19-15-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyQYKZBMMPLJEBKS-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.81
Rot. Bonds13

About heptyl 1-heptylcyclohexane-1-carboxylate

heptyl 1-heptylcyclohexane-1-carboxylate (PubChem CID 118023619) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is heptyl 1-heptylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameheptyl 1-heptylcyclohexane-1-carboxylate
PubChem CID118023619
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Nameheptyl 1-heptylcyclohexane-1-carboxylate
SMILESCCCCCCCOC(=O)C1(CCCCCCC)CCCCC1
InChIInChI=1S/C21H40O2/c1-3-5-7-9-12-16-21(17-13-11-14-18-21)20(22)23-19-15-10-8-6-4-2/h3-19H2,1-2H3
InChIKeyQYKZBMMPLJEBKS-UHFFFAOYSA-N
XLogP6.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.81
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

octyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 113309277
hexyl 1-(aminomethyl)cyclopentane-1-carboxylate
CID 115433864
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
ethyl 1-butylcyclohexane-1-carboxylate
CID 22016316
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894
hexyl 1-aminocyclohexane-1-carboxylate
CID 61301911
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356
octyl 1-(aminomethyl)cyclopropane-1-carboxylate
CID 115451044
pentyl 3-propylpiperidine-3-carboxylate
CID 55166073
1-nonylcyclooctane-1-carboxylic acid
CID 80609308
1-octylcyclononane-1-carboxylic acid
CID 71245674

Frequently Asked Questions

What is the IUPAC name of heptyl 1-heptylcyclohexane-1-carboxylate?
The IUPAC name of heptyl 1-heptylcyclohexane-1-carboxylate (CID 118023619) is heptyl 1-heptylcyclohexane-1-carboxylate.
What is the SMILES notation for heptyl 1-heptylcyclohexane-1-carboxylate?
The canonical SMILES for heptyl 1-heptylcyclohexane-1-carboxylate is CCCCCCCOC(=O)C1(CCCCCCC)CCCCC1.
What is the InChIKey of heptyl 1-heptylcyclohexane-1-carboxylate?
The InChIKey is QYKZBMMPLJEBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-3-5-7-9-12-16-21(17-13-11-14-18-21)20(22)23-19-15-10-8-6-4-2/h3-19H2,1-2H3.
What are the key properties of heptyl 1-heptylcyclohexane-1-carboxylate?
heptyl 1-heptylcyclohexane-1-carboxylate has a molecular weight of 324.55 g/mol, XLogP of 6.81, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl 1-heptylcyclohexane-1-carboxylate is sourced from PubChem (CID 118023619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).