[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate

C28H38O2 — CID 57237919

IUPAC[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
SMILESCCCCCCCC1(c2ccc(OC(=O)c3ccc(CC)cc3)cc2)CCCCC1
InChIInChI=1S/C28H38O2/c1-3-5-6-7-9-20-28(21-10-8-11-22-28)25-16-18-26(19-17-25)30-27(29)24-14-12-23(4-2)13-15-24/h12-19H,3-11,20-22H2,1-2H3
InChIKeyHXLLXBBXRJGQAW-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.03
Rot. Bonds10

About [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate

[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate (PubChem CID 57237919) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate.

Molecular Properties

Compound Name[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
PubChem CID57237919
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate
SMILESCCCCCCCC1(c2ccc(OC(=O)c3ccc(CC)cc3)cc2)CCCCC1
InChIInChI=1S/C28H38O2/c1-3-5-6-7-9-20-28(21-10-8-11-22-28)25-16-18-26(19-17-25)30-27(29)24-14-12-23(4-2)13-15-24/h12-19H,3-11,20-22H2,1-2H3
InChIKeyHXLLXBBXRJGQAW-UHFFFAOYSA-N
XLogP8.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.61
LogP ≤ 58.03
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-(1-heptylcyclohexyl)phenyl] 4-hexylbenzoate
CID 57221787
[4-[1-[4-(4-ethylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 4-ethylbenzoate
CID 58453565
1-ethyl-4-[1-[4-(1-heptylcyclohexyl)butyl]cyclohexyl]benzene
CID 173363076
1-[4-[4-(1-hexylcyclohexyl)phenyl]phenyl]ethanone
CID 70444403
(4-ethylphenyl) 4-hexoxybenzoate
CID 23011413
1-(1-hexylcyclohexyl)-4-pentoxybenzene
CID 70489126
[4-(3,4-difluorophenyl)phenyl] 4-(1-propylcyclohexyl)benzoate
CID 21248647
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
[4-[2-methyl-4-(1-pentylcyclohexyl)phenyl]phenyl] octanoate
CID 57203348
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034

Frequently Asked Questions

What is the IUPAC name of [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate?
The IUPAC name of [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate (CID 57237919) is [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate.
What is the SMILES notation for [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate?
The canonical SMILES for [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate is CCCCCCCC1(c2ccc(OC(=O)c3ccc(CC)cc3)cc2)CCCCC1.
What is the InChIKey of [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate?
The InChIKey is HXLLXBBXRJGQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-5-6-7-9-20-28(21-10-8-11-22-28)25-16-18-26(19-17-25)30-27(29)24-14-12-23(4-2)13-15-24/h12-19H,3-11,20-22H2,1-2H3.
What are the key properties of [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate?
[4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate has a molecular weight of 406.61 g/mol, XLogP of 8.03, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-heptylcyclohexyl)phenyl] 4-ethylbenzoate is sourced from PubChem (CID 57237919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).