[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate

C26H38O2 — CID 142707546

IUPAC[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-26(27)4-2/h4,16-23H,2-3,5-15H2,1H3
InChIKeyFWUZGKQHGFDEKW-UHFFFAOYSA-N
MW382.59 g/mol
LogP7.44
Rot. Bonds8

About [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate

[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate (PubChem CID 142707546) has the molecular formula C26H38O2 and a molecular weight of 382.59 g/mol. Its IUPAC name is [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
PubChem CID142707546
Molecular FormulaC26H38O2
Molecular Weight382.59 g/mol
Exact Mass382.29
IUPAC Name[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1
InChIInChI=1S/C26H38O2/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-26(27)4-2/h4,16-23H,2-3,5-15H2,1H3
InChIKeyFWUZGKQHGFDEKW-UHFFFAOYSA-N
XLogP7.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.44
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-(4-pentylcyclohexyl)phenyl] 4-prop-2-enoxybenzoate
CID 71345427
molecular iodine;[4-[2-(4-pentylphenyl)ethynyl]phenyl] prop-2-enoate;[4-(4-propylcyclohexyl)phenyl] prop-2-enoate
CID 161378035
1-ethoxy-4-[4-(4-pentylcyclohexyl)cyclohexyl]benzene
CID 18605125
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(4-pentylcyclohexyl)phenyl]benzoate
CID 156734561
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
(4-prop-1-en-2-ylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 142331705
[1-methyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
CID 147665038
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
CID 23334605
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
N-[2-[4-[4-(4-nonylcyclohexyl)cyclohexyl]phenyl]ethyl]prop-2-enamide
CID 142281906

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate?
The IUPAC name of [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate (CID 142707546) is [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate?
The canonical SMILES for [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate is C=CC(=O)Oc1ccc(C2CCC(C3CCC(CCCCC)CC3)CC2)cc1.
What is the InChIKey of [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate?
The InChIKey is FWUZGKQHGFDEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O2/c1-3-5-6-7-20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-18-25(19-17-24)28-26(27)4-2/h4,16-23H,2-3,5-15H2,1H3.
What are the key properties of [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate?
[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate has a molecular weight of 382.59 g/mol, XLogP of 7.44, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl] prop-2-enoate is sourced from PubChem (CID 142707546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).