[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate

C28H38O2 — CID 23334828

IUPAC[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H38O2/c1-3-5-6-7-8-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(4-2)11-15-24/h12-13,16-22,24H,3-11,14-15H2,1-2H3
InChIKeyLNLXNIPIJLGMRF-UHFFFAOYSA-N
MW406.61 g/mol
LogP8.10
Rot. Bonds10

About [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate

[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate (PubChem CID 23334828) has the molecular formula C28H38O2 and a molecular weight of 406.61 g/mol. Its IUPAC name is [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
PubChem CID23334828
Molecular FormulaC28H38O2
Molecular Weight406.61 g/mol
Exact Mass406.29
IUPAC Name[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1
InChIInChI=1S/C28H38O2/c1-3-5-6-7-8-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(4-2)11-15-24/h12-13,16-22,24H,3-11,14-15H2,1-2H3
InChIKeyLNLXNIPIJLGMRF-UHFFFAOYSA-N
XLogP8.10
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 ≤ 58.10
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-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865
[4-(4-ethylcyclohexyl)phenyl] 4-pentylbenzoate
CID 23334649
[4-(4-octylcyclohexyl)phenyl] 4-butylbenzoate
CID 23334690
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871
4-O-(4-heptylphenyl) 1-O-[2-oxo-2-[4-(4-propylcyclohexyl)phenyl]ethyl] benzene-1,4-dicarboxylate
CID 3104664
1-(4-ethylcyclohexyl)-4-nonylbenzene
CID 20683410
1-(4-ethylcyclohexyl)-4-pentylbenzene
CID 20683439
[4-[3-(4-heptylphenoxy)propoxy]phenyl] 4-(4-methylidenecyclohexyl)benzoate
CID 59499102
(4-sulfanylphenyl) 4-(4-hexylcyclohexyl)benzoate
CID 173376277
(4-methylphenyl) 4-(4-pentylcyclohexyl)benzoate
CID 23334784
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-propoxyphenyl) 4-(4-octylcyclohexyl)benzoate
CID 23334653

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate?
The IUPAC name of [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate (CID 23334828) is [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate?
The canonical SMILES for [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(C3CCC(CC)CC3)cc2)cc1.
What is the InChIKey of [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate?
The InChIKey is LNLXNIPIJLGMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O2/c1-3-5-6-7-8-9-23-12-16-26(17-13-23)28(29)30-27-20-18-25(19-21-27)24-14-10-22(4-2)11-15-24/h12-13,16-22,24H,3-11,14-15H2,1-2H3.
What are the key properties of [4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate?
[4-(4-ethylcyclohexyl)phenyl] 4-heptylbenzoate has a molecular weight of 406.61 g/mol, XLogP of 8.10, 10 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-heptylbenzoate is sourced from PubChem (CID 23334828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).