[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate

C27H42O2 — CID 23334605

IUPAC[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C27H42O2/c1-3-5-6-7-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(4-2)10-14-23/h17-23,25H,3-16H2,1-2H3
InChIKeyNHBJJYQPFJCNDO-UHFFFAOYSA-N
MW398.63 g/mol
LogP8.05
Rot. Bonds9

About [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate

[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate (PubChem CID 23334605) has the molecular formula C27H42O2 and a molecular weight of 398.63 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
PubChem CID23334605
Molecular FormulaC27H42O2
Molecular Weight398.63 g/mol
Exact Mass398.32
IUPAC Name[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate
SMILESCCCCCCC1CCC(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)CC1
InChIInChI=1S/C27H42O2/c1-3-5-6-7-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(4-2)10-14-23/h17-23,25H,3-16H2,1-2H3
InChIKeyNHBJJYQPFJCNDO-UHFFFAOYSA-N
XLogP8.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-propylcyclohexyl)phenyl] 4-ethylcyclohexane-1-carboxylate
CID 70598371
[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl] 4-hexylcyclohexane-1-carboxylate
CID 59931518
[4-(4-methylcyclohexyl)phenyl] 4-butylcyclohexane-1-carboxylate
CID 23334749
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-butylcyclohexane-1-carboxylate
CID 3093754
(4-dodecoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 58240512
1-(4-ethylcyclohexyl)-4-(4-octylcyclohexyl)benzene
CID 20538252
[4-(4-hexylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)cyclohexane-1-carboxylate
CID 147715552
[4-(4-butylcyclohexanecarbonyl)oxyphenyl] 4-propylcyclohexane-1-carboxylate
CID 170898859
(4-acetyloxyphenyl) 4-(4-heptylcyclohexyl)cyclohexane-1-carboxylate
CID 23334567
[4-[3-(4-heptylcyclohexyl)propoxy]phenyl] 4-propylcyclohexane-1-carboxylate
CID 54472341
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
(4-propanoyloxyphenyl) 4-(4-octylcyclohexyl)cyclohexane-1-carboxylate
CID 23334826

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate (CID 23334605) is [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate.
What is the SMILES notation for [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The canonical SMILES for [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate is CCCCCCC1CCC(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)CC1.
What is the InChIKey of [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
The InChIKey is NHBJJYQPFJCNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42O2/c1-3-5-6-7-8-22-11-15-25(16-12-22)27(28)29-26-19-17-24(18-20-26)23-13-9-21(4-2)10-14-23/h17-23,25H,3-16H2,1-2H3.
What are the key properties of [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate?
[4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate has a molecular weight of 398.63 g/mol, XLogP of 8.05, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethylcyclohexyl)phenyl] 4-hexylcyclohexane-1-carboxylate is sourced from PubChem (CID 23334605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).