(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate

C21H38O2 — CID 56984803

IUPAC(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2(CCC)CCCCC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-7-10-18-11-13-19(14-12-18)20(22)23-21(15-4-2)16-8-6-9-17-21/h18-19H,3-17H2,1-2H3
InChIKeySQCZXDYLTWLMGD-UHFFFAOYSA-N
MW322.53 g/mol
LogP6.42
Rot. Bonds8

About (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate

(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate (PubChem CID 56984803) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
PubChem CID56984803
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Name(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2(CCC)CCCCC2)CC1
InChIInChI=1S/C21H38O2/c1-3-5-7-10-18-11-13-19(14-12-18)20(22)23-21(15-4-2)16-8-6-9-17-21/h18-19H,3-17H2,1-2H3
InChIKeySQCZXDYLTWLMGD-UHFFFAOYSA-N
XLogP6.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.42
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

4-(1-hexylcyclohexyl)oxycarbonylcyclohexane-1-carboxylic acid
CID 141262482
(1-ethylcyclohexyl) cyclopropanecarboxylate
CID 147138971
4-pentylcyclohexane-1-carboxylate
CID 6993970
sodium 4-pentylcyclohexane-1-carboxylate
CID 156501187
1-(4-pentylcyclohexyl)ethanone
CID 13278013
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334527
(4-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
methyl [1-pentyl-4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70489361
(2-heptyl-1H-pyridin-2-yl) 4-(4-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 150682012
1-(4-hexylcyclohexyl)cyclohexane-1-carboxylic acid
CID 67791495
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
bis(1-pentylcyclohexyl) butanedioate
CID 174843513

Frequently Asked Questions

What is the IUPAC name of (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate (CID 56984803) is (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2(CCC)CCCCC2)CC1.
What is the InChIKey of (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
The InChIKey is SQCZXDYLTWLMGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-5-7-10-18-11-13-19(14-12-18)20(22)23-21(15-4-2)16-8-6-9-17-21/h18-19H,3-17H2,1-2H3.
What are the key properties of (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate?
(1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate has a molecular weight of 322.53 g/mol, XLogP of 6.42, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propylcyclohexyl) 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 56984803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).