pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate

C32H58O2 — CID 70446547

IUPACpentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1(C2(C(=O)OCCCCC)CCCCC2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C32H58O2/c1-3-5-7-8-9-14-22-31(25-20-29(21-26-31)28-18-12-10-13-19-28)32(23-15-11-16-24-32)30(33)34-27-17-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyDRRCYNISIDXMOT-UHFFFAOYSA-N
MW474.81 g/mol
LogP10.18
Rot. Bonds14

About pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate

pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 70446547) has the molecular formula C32H58O2 and a molecular weight of 474.81 g/mol. Its IUPAC name is pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID70446547
Molecular FormulaC32H58O2
Molecular Weight474.81 g/mol
Exact Mass474.44
IUPAC Namepentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCCCC1(C2(C(=O)OCCCCC)CCCCC2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C32H58O2/c1-3-5-7-8-9-14-22-31(25-20-29(21-26-31)28-18-12-10-13-19-28)32(23-15-11-16-24-32)30(33)34-27-17-6-4-2/h28-29H,3-27H2,1-2H3
InChIKeyDRRCYNISIDXMOT-UHFFFAOYSA-N
XLogP10.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.81
LogP ≤ 510.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate with MolForge

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Related Compounds

decyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70447481
hexyl 1-(4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 70446860
propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate
CID 70446594
propyl 1-(4-cyclohexyl-1-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 70447326
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
1-(4-cyclohexyl-1-propylcyclohexyl)cyclohexane-1-carboxamide
CID 18607603
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
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
pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
CID 565333
dioctyl 1,2-dimethylcyclohexane-1,2-dicarboxylate
CID 175527356

Frequently Asked Questions

What is the IUPAC name of pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate (CID 70446547) is pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCCCC1(C2(C(=O)OCCCCC)CCCCC2)CCC(C2CCCCC2)CC1.
What is the InChIKey of pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is DRRCYNISIDXMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H58O2/c1-3-5-7-8-9-14-22-31(25-20-29(21-26-31)28-18-12-10-13-19-28)32(23-15-11-16-24-32)30(33)34-27-17-6-4-2/h28-29H,3-27H2,1-2H3.
What are the key properties of pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate?
pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 474.81 g/mol, XLogP of 10.18, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70446547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).