propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate

C28H50O2 — CID 70446594

IUPACpropyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1(C2(C(=O)OCCC)CCCCC2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-6-11-18-27(21-16-25(17-22-27)24-14-9-7-10-15-24)28(19-12-8-13-20-28)26(29)30-23-4-2/h24-25H,3-23H2,1-2H3
InChIKeyZIIGGFOPSGVURW-UHFFFAOYSA-N
MW418.71 g/mol
LogP8.62
Rot. Bonds10

About propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate

propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate (PubChem CID 70446594) has the molecular formula C28H50O2 and a molecular weight of 418.71 g/mol. Its IUPAC name is propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate
PubChem CID70446594
Molecular FormulaC28H50O2
Molecular Weight418.71 g/mol
Exact Mass418.38
IUPAC Namepropyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate
SMILESCCCCCCC1(C2(C(=O)OCCC)CCCCC2)CCC(C2CCCCC2)CC1
InChIInChI=1S/C28H50O2/c1-3-5-6-11-18-27(21-16-25(17-22-27)24-14-9-7-10-15-24)28(19-12-8-13-20-28)26(29)30-23-4-2/h24-25H,3-23H2,1-2H3
InChIKeyZIIGGFOPSGVURW-UHFFFAOYSA-N
XLogP8.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.71
LogP ≤ 58.62
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

pentyl 1-(4-cyclohexyl-1-octylcyclohexyl)cyclohexane-1-carboxylate
CID 70446547
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-ethylcyclohexyl)cyclohexane-1-carboxylate
CID 70447326
1-(4-cyclohexyl-1-propylcyclohexyl)cyclohexane-1-carboxamide
CID 18607603
heptyl 1-heptylcyclohexane-1-carboxylate
CID 118023619
1-(4-cyclohexyl-1-decyl-4-methylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607559
1-(4-butyl-4-cyclohexyl-1-heptylcyclohexyl)cyclohexane-1-carboxylic acid
CID 18607516
1-O-heptyl 1-O'-nonyl cyclohexane-1,1-dicarboxylate
CID 122459033
1-O'-decyl 1-O-octyl cyclohexane-1,1-dicarboxylate
CID 122459034
pentyl 7-pentyl-7-azabicyclo[4.1.0]heptane-1-carboxylate
CID 565333
octyl 1-aminocyclohexane-1-carboxylate
CID 61303894

Frequently Asked Questions

What is the IUPAC name of propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate?
The IUPAC name of propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate (CID 70446594) is propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate.
What is the SMILES notation for propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate?
The canonical SMILES for propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate is CCCCCCC1(C2(C(=O)OCCC)CCCCC2)CCC(C2CCCCC2)CC1.
What is the InChIKey of propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate?
The InChIKey is ZIIGGFOPSGVURW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H50O2/c1-3-5-6-11-18-27(21-16-25(17-22-27)24-14-9-7-10-15-24)28(19-12-8-13-20-28)26(29)30-23-4-2/h24-25H,3-23H2,1-2H3.
What are the key properties of propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate?
propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate has a molecular weight of 418.71 g/mol, XLogP of 8.62, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-(4-cyclohexyl-1-hexylcyclohexyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 70446594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).