[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate

C25H44O2 — CID 54277553

IUPAC[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate
SMILESCCCCCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H44O2/c1-3-5-6-7-8-10-25(26)27-24-19-17-23(18-20-24)16-15-22-13-11-21(9-4-2)12-14-22/h8,10,21-24H,3-7,9,11-20H2,1-2H3
InChIKeyROLUYLSVIARDJW-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.61
Rot. Bonds11

About [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate

[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate (PubChem CID 54277553) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate.

Molecular Properties

Compound Name[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate
PubChem CID54277553
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate
SMILESCCCCCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1
InChIInChI=1S/C25H44O2/c1-3-5-6-7-8-10-25(26)27-24-19-17-23(18-20-24)16-15-22-13-11-21(9-4-2)12-14-22/h8,10,21-24H,3-7,9,11-20H2,1-2H3
InChIKeyROLUYLSVIARDJW-UHFFFAOYSA-N
XLogP7.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-octadec-2-enoate
CID 10913939
ethyl tridec-2-enoate
CID 54010960
undec-2-enoyl undec-2-enoate
CID 54428963
(4-propylcyclohexyl) 4-[(Z)-5-hydroxypent-4-enyl]cyclohexane-1-carboxylate
CID 140772115
(4-hexadecanoyloxycyclohexyl) (Z)-octadec-9-enoate
CID 101255387
[4-[(Z)-octadec-9-enoyl]oxycyclohexyl] (Z)-octadec-9-enoate
CID 101255389
7-cyclopropylheptyl (2E,4E)-dodeca-2,4-dienoate
CID 21445853
tert-butyl dec-2-enoate
CID 71411738
(4-pentylcyclohexyl) hydrogen carbonate
CID 22076680
(4-propylcyclohexyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6048720
carbon monoxide;iron;methyl (E)-octadec-2-enoate
CID 11080605
[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl] pentanoate
CID 70424682

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate?
The IUPAC name of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate (CID 54277553) is [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate.
What is the SMILES notation for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate?
The canonical SMILES for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate is CCCCCC=CC(=O)OC1CCC(CCC2CCC(CCC)CC2)CC1.
What is the InChIKey of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate?
The InChIKey is ROLUYLSVIARDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-3-5-6-7-8-10-25(26)27-24-19-17-23(18-20-24)16-15-22-13-11-21(9-4-2)12-14-22/h8,10,21-24H,3-7,9,11-20H2,1-2H3.
What are the key properties of [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate?
[4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate has a molecular weight of 376.63 g/mol, XLogP of 7.61, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-propylcyclohexyl)ethyl]cyclohexyl] oct-2-enoate is sourced from PubChem (CID 54277553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).