2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol

C29H40O3 — CID 134198038

IUPAC2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol
SMILESC=C(C)COCCCc1cc(-c2ccc(C3CCCCC3)cc2CC)ccc1OCCO
InChIInChI=1S/C29H40O3/c1-4-23-19-25(24-9-6-5-7-10-24)12-14-28(23)26-13-15-29(32-18-16-30)27(20-26)11-8-17-31-21-22(2)3/h12-15,19-20,24,30H,2,4-11,16-18,21H2,1,3H3
InChIKeyCHXFVTODJCLUTE-UHFFFAOYSA-N
MW436.64 g/mol
LogP6.86
Rot. Bonds12

About 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol

2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol (PubChem CID 134198038) has the molecular formula C29H40O3 and a molecular weight of 436.64 g/mol. Its IUPAC name is 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol
PubChem CID134198038
Molecular FormulaC29H40O3
Molecular Weight436.64 g/mol
Exact Mass436.30
IUPAC Name2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol
SMILESC=C(C)COCCCc1cc(-c2ccc(C3CCCCC3)cc2CC)ccc1OCCO
InChIInChI=1S/C29H40O3/c1-4-23-19-25(24-9-6-5-7-10-24)12-14-28(23)26-13-15-29(32-18-16-30)27(20-26)11-8-17-31-21-22(2)3/h12-15,19-20,24,30H,2,4-11,16-18,21H2,1,3H3
InChIKeyCHXFVTODJCLUTE-UHFFFAOYSA-N
XLogP6.86
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.64
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134200643
2-(2-butyl-4-cycloheptylphenoxy)ethanol
CID 22374418
2-[5-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]ethyl 2-methylprop-2-enoate
CID 134193415
2-[5-cyclohexyl-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl 2-methylprop-2-enoate
CID 134200423
3-[5-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-hydroxyethoxy)phenyl]propyl 2-methylprop-2-enoate
CID 134193422
3-[5-(4-cyclohexyl-2-fluorophenyl)-2-(2-hydroxyethyl)phenyl]propyl 2-methylprop-2-enoate
CID 134200718
3-[2-[3,3-bis(hydroxymethyl)octoxy]-5-[2-ethyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 138735553
3-[2-[2,2-bis(hydroxymethyl)butoxy]-5-[4-[4-(4-butylcyclohexyl)phenyl]-2-ethylphenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163298280
[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200902
3-[2-(2-hydroxyethoxy)-5-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]propyl 2-methylprop-2-enoate
CID 134193424
3-[2-[3,3-bis(hydroxymethyl)hexoxy]-5-[2-ethyl-4-[4-(4-pentylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 126701622
3-[5-[2-ethyl-4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenyl]-2-[4-hydroxy-3-(hydroxymethyl)-3-methylbutoxy]phenyl]propyl 2-methylprop-2-enoate
CID 139377698

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol?
The IUPAC name of 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol (CID 134198038) is 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol.
What is the SMILES notation for 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol?
The canonical SMILES for 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol is C=C(C)COCCCc1cc(-c2ccc(C3CCCCC3)cc2CC)ccc1OCCO.
What is the InChIKey of 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol?
The InChIKey is CHXFVTODJCLUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O3/c1-4-23-19-25(24-9-6-5-7-10-24)12-14-28(23)26-13-15-29(32-18-16-30)27(20-26)11-8-17-31-21-22(2)3/h12-15,19-20,24,30H,2,4-11,16-18,21H2,1,3H3.
What are the key properties of 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol?
2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol has a molecular weight of 436.64 g/mol, XLogP of 6.86, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclohexyl-2-ethylphenyl)-2-[3-(2-methylprop-2-enoxy)propyl]phenoxy]ethanol is sourced from PubChem (CID 134198038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).