[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate

C32H46O2 — CID 20539135

IUPAC[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(-c2ccc(C3CCC(CC(CC)CCCC)CC3)cc2)cc1
InChIInChI=1S/C32H46O2/c1-4-7-9-11-32(33)34-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)24-25(6-3)10-8-5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyRBYZQAINVQUNIM-UHFFFAOYSA-N
MW462.72 g/mol
LogP9.72
Rot. Bonds13

About [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate

[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate (PubChem CID 20539135) has the molecular formula C32H46O2 and a molecular weight of 462.72 g/mol. Its IUPAC name is [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate.

Molecular Properties

Compound Name[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
PubChem CID20539135
Molecular FormulaC32H46O2
Molecular Weight462.72 g/mol
Exact Mass462.35
IUPAC Name[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate
SMILESCCCCCC(=O)Oc1ccc(-c2ccc(C3CCC(CC(CC)CCCC)CC3)cc2)cc1
InChIInChI=1S/C32H46O2/c1-4-7-9-11-32(33)34-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)24-25(6-3)10-8-5-2/h16-23,25-27H,4-15,24H2,1-3H3
InChIKeyRBYZQAINVQUNIM-UHFFFAOYSA-N
XLogP9.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.72
LogP ≤ 59.72
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

1-[4-(2-ethylhexyl)cyclohexyl]-4-(4-hexylphenyl)benzene
CID 20538887
[6-[4-(2-methylbutyl)cyclohexyl]naphthalen-2-yl] heptanoate
CID 20500495
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
[4-(4-ethylcyclohexyl)phenyl] butanoate
CID 172759625
[4-[4-(4-octylcyclohexyl)phenyl]phenyl] acetate
CID 20539279
[4-(4-methylcyclohexyl)phenyl] butanoate
CID 163951339
[4-(4-cyanophenyl)phenyl] 6-[4-(4-propylcyclohexyl)phenyl]hexanoate
CID 121343175
[6-(4-ethylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500683
[6-(4-heptylcyclohexyl)naphthalen-2-yl] pentanoate
CID 20500391
[4-[4-[4-(3-methylbutyl)cyclohexyl]phenyl]phenyl] acetate
CID 20539097
[4-[4-(2-methylbutyl)cyclohexyl]phenyl] 4-pentylbenzoate
CID 23334871

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate?
The IUPAC name of [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate (CID 20539135) is [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate.
What is the SMILES notation for [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate?
The canonical SMILES for [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate is CCCCCC(=O)Oc1ccc(-c2ccc(C3CCC(CC(CC)CCCC)CC3)cc2)cc1.
What is the InChIKey of [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate?
The InChIKey is RBYZQAINVQUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H46O2/c1-4-7-9-11-32(33)34-31-22-20-30(21-23-31)29-18-16-28(17-19-29)27-14-12-26(13-15-27)24-25(6-3)10-8-5-2/h16-23,25-27H,4-15,24H2,1-3H3.
What are the key properties of [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate?
[4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate has a molecular weight of 462.72 g/mol, XLogP of 9.72, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-ethylhexyl)cyclohexyl]phenyl]phenyl] hexanoate is sourced from PubChem (CID 20539135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).