[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate

C33H44O3 — CID 134201084

IUPAC[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(CCC2CCC(C3CCCCC3)CC2)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C33H44O3/c1-2-33(35)36-24-31-23-27(16-21-32(31)30-19-14-25(15-20-30)7-6-22-34)11-10-26-12-17-29(18-13-26)28-8-4-3-5-9-28/h2,14-16,19-21,23,26,28-29,34H,1,3-13,17-18,22,24H2
InChIKeyLLWUBMYKKZIJEM-UHFFFAOYSA-N
MW488.71 g/mol
LogP7.83
Rot. Bonds11

About [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate

[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate (PubChem CID 134201084) has the molecular formula C33H44O3 and a molecular weight of 488.71 g/mol. Its IUPAC name is [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate.

Molecular Properties

Compound Name[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate
PubChem CID134201084
Molecular FormulaC33H44O3
Molecular Weight488.71 g/mol
Exact Mass488.33
IUPAC Name[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate
SMILESC=CC(=O)OCc1cc(CCC2CCC(C3CCCCC3)CC2)ccc1-c1ccc(CCCO)cc1
InChIInChI=1S/C33H44O3/c1-2-33(35)36-24-31-23-27(16-21-32(31)30-19-14-25(15-20-30)7-6-22-34)11-10-26-12-17-29(18-13-26)28-8-4-3-5-9-28/h2,14-16,19-21,23,26,28-29,34H,1,3-13,17-18,22,24H2
InChIKeyLLWUBMYKKZIJEM-UHFFFAOYSA-N
XLogP7.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 57.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate with MolForge

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Related Compounds

[2-[4-(3-hydroxypropyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193671
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-(3-hydroxypropyl)phenyl]methyl prop-2-enoate
CID 134193508
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871
3-[4-[4-[2-[4-(4-methylcyclohexyl)cyclohexyl]ethyl]phenyl]phenyl]propan-1-ol
CID 21265168
[5-(4-cyclohexylcyclohexyl)-2-(hydroxymethyl)phenyl]methyl prop-2-enoate
CID 134200800
3-(4-cyclohexylcyclohexyl)propyl prop-2-enoate
CID 70268228
[2-(4-cyclohexyl-2-ethylphenyl)-5-(3-hydroxypropyl)phenyl]methyl 2-methylprop-2-enoate
CID 134200902
2-[2-(4-cyclohexylphenyl)-5-(2-hydroxyethyl)phenoxy]ethyl prop-2-enoate
CID 134200843
2-[2-[2-[3-fluoro-4-[4-(3-hydroxypropyl)phenyl]phenyl]ethyl]phenyl]ethyl prop-2-enoate
CID 134198088
ethane;[4-[2-[4-[4-[2-[4-(2-methylprop-2-enoyloxymethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]ethyl]phenyl]methyl 2-methylprop-2-enoate;[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxymethyl)phenyl]ethyl]cyclohexyl]ethyl]phenyl]methyl 2-methylprop-2-enoate;[4-[2-[5-[2-[4-(2-methylprop-2-enoyloxymethyl)phenyl]ethyl]naphthalen-1-yl]ethyl]phenyl]methyl 2-methylprop-2-enoate;[4-[2-[4-[2-[4-(2-methylprop-2-enoyloxymethyl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl 2-methylprop-2-enoate;[4-[2-[4-[4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethyl]cyclohexyl]cyclohexyl]ethyl]phenyl]methyl prop-2-enoate;[4-[2-[4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethyl]cyclohexyl]ethyl]phenyl]methyl prop-2-enoate;[4-[2-[5-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethyl]naphthalen-1-yl]ethyl]phenyl]methyl prop-2-enoate;[4-[2-[4-[2-[4-(prop-2-enoyloxymethyl)phenyl]ethyl]-3-(trifluoromethyl)phenyl]ethyl]phenyl]methyl prop-2-enoate
CID 161136763
[5-(3-fluoropropyl)-2-[4-(2-hydroxyethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134193218

Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate?
The IUPAC name of [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate (CID 134201084) is [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate.
What is the SMILES notation for [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate?
The canonical SMILES for [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate is C=CC(=O)OCc1cc(CCC2CCC(C3CCCCC3)CC2)ccc1-c1ccc(CCCO)cc1.
What is the InChIKey of [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate?
The InChIKey is LLWUBMYKKZIJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44O3/c1-2-33(35)36-24-31-23-27(16-21-32(31)30-19-14-25(15-20-30)7-6-22-34)11-10-26-12-17-29(18-13-26)28-8-4-3-5-9-28/h2,14-16,19-21,23,26,28-29,34H,1,3-13,17-18,22,24H2.
What are the key properties of [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate?
[5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate has a molecular weight of 488.71 g/mol, XLogP of 7.83, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-cyclohexylcyclohexyl)ethyl]-2-[4-(3-hydroxypropyl)phenyl]phenyl]methyl prop-2-enoate is sourced from PubChem (CID 134201084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).