[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate

C27H48O2 — CID 71130126

IUPAC[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-6-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3
InChIKeyDKJZHFTXLRZLDU-UHFFFAOYSA-N
MW404.68 g/mol
LogP8.08
Rot. Bonds9

About [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate

[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (PubChem CID 71130126) has the molecular formula C27H48O2 and a molecular weight of 404.68 g/mol. Its IUPAC name is [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
PubChem CID71130126
Molecular FormulaC27H48O2
Molecular Weight404.68 g/mol
Exact Mass404.37
IUPAC Name[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
SMILESCCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCC)CC3)CC2)CC1
InChIInChI=1S/C27H48O2/c1-3-5-6-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3
InChIKeyDKJZHFTXLRZLDU-UHFFFAOYSA-N
XLogP8.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.68
LogP ≤ 58.08
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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Frequently Asked Questions

What is the IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate (CID 71130126) is [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is CCCCCC1CCC(C(=O)OC2CCC(C3CCC(CCC)CC3)CC2)CC1.
What is the InChIKey of [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
The InChIKey is DKJZHFTXLRZLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O2/c1-3-5-6-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(7-4-2)10-14-23/h21-26H,3-20H2,1-2H3.
What are the key properties of [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate?
[4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate has a molecular weight of 404.68 g/mol, XLogP of 8.08, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-propylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate is sourced from PubChem (CID 71130126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).