(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

C31H56O2 — CID 23334527

IUPAC(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)OC3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C31H56O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyFPCNUUSIINZHBX-UHFFFAOYSA-N
MW460.79 g/mol
LogP9.64
Rot. Bonds13

About (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate

(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 23334527) has the molecular formula C31H56O2 and a molecular weight of 460.79 g/mol. Its IUPAC name is (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID23334527
Molecular FormulaC31H56O2
Molecular Weight460.79 g/mol
Exact Mass460.43
IUPAC Name(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCC1CCC(C2CCC(C(=O)OC3CCC(CCCCC)CC3)CC2)CC1
InChIInChI=1S/C31H56O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h25-30H,3-24H2,1-2H3
InChIKeyFPCNUUSIINZHBX-UHFFFAOYSA-N
XLogP9.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.79
LogP ≤ 59.64
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-pentylcyclohexyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 23334769
[4-(4-butylcyclohexyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
CID 71130129
(4-hexylcyclohexyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 23334615
(4-pentylcyclohexyl) 4-octan-2-ylcyclohexane-1-carboxylate
CID 154620120
ethyl [4-(4-pentylcyclohexyl)cyclohexyl] carbonate
CID 70479320
[4-(2,2,2-trifluoroacetyl)oxycyclohexyl] 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
CID 20615037
[4-[4-(4-butylcyclohexyl)cyclohexyl]cyclohexyl] acetate
CID 70424694
[4-(4-pentylcyclohexyl)cyclohexyl] 2-trimethoxysilylprop-2-enoate
CID 158898607
[(2R)-octan-2-yl] 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
CID 18604859
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
[4-(4-heptylcyclohexyl)cyclohexyl] 3-hydroxy-2,2-dimethylpropanoate
CID 139457112
[(2R)-2-methylbutyl] 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 54056254

Frequently Asked Questions

What is the IUPAC name of (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate (CID 23334527) is (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCC1CCC(C2CCC(C(=O)OC3CCC(CCCCC)CC3)CC2)CC1.
What is the InChIKey of (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is FPCNUUSIINZHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O2/c1-3-5-7-8-10-12-25-13-17-27(18-14-25)28-19-21-29(22-20-28)31(32)33-30-23-15-26(16-24-30)11-9-6-4-2/h25-30H,3-24H2,1-2H3.
What are the key properties of (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate?
(4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 460.79 g/mol, XLogP of 9.64, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-pentylcyclohexyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 23334527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).