[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate

C25H30O3 — CID 145122339

IUPAC[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1C1CCC(C)CC1
InChIInChI=1S/C25H30O3/c1-17(2)25(27)28-16-23-14-22(20-10-6-19(15-26)7-11-20)12-13-24(23)21-8-4-18(3)5-9-21/h6-7,10-14,18,21,26H,1,4-5,8-9,15-16H2,2-3H3
InChIKeyJYKYGAQIWHVWHE-UHFFFAOYSA-N
MW378.51 g/mol
LogP5.76
Rot. Bonds6

About [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate

[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate (PubChem CID 145122339) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate
PubChem CID145122339
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1C1CCC(C)CC1
InChIInChI=1S/C25H30O3/c1-17(2)25(27)28-16-23-14-22(20-10-6-19(15-26)7-11-20)12-13-24(23)21-8-4-18(3)5-9-21/h6-7,10-14,18,21,26H,1,4-5,8-9,15-16H2,2-3H3
InChIKeyJYKYGAQIWHVWHE-UHFFFAOYSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-(hydroxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 134200555
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
2-[5-(2-hydroxyethoxy)-2-(4-methylcyclohexyl)phenyl]ethyl 2-methylprop-2-enoate
CID 134200465
[2-[2-fluoro-4-(hydroxymethyl)phenyl]-5-(4-pentylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193635
2-[2-[4-[4-(hydroxymethyl)phenyl]phenyl]-3-(2-methylprop-2-enoyloxymethyl)-5-pentylphenoxy]ethyl 2-methylprop-2-enoate
CID 134193756
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
[5-[2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]phenyl]-2-[2-(2-hydroxyethoxy)ethoxy]phenyl]methyl 2-methylprop-2-enoate
CID 145122332
[4-[3-(2-methylprop-2-enoyloxymethyl)phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 139921070
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
2-[2-(2-hydroxyethyl)-5-[4-(4-methylcyclohexyl)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 145122691
[4-[4-[2-ethyl-4-[4-(2-ethyl-4-pentylphenyl)phenyl]phenyl]cyclohexyl]-7-(2-methylprop-2-enoyloxy)heptyl] 2-(hydroxymethyl)prop-2-enoate
CID 134246102
3-[2-(hydroxymethyl)-5-[2-methyl-4-[4-(4-methylcyclohexyl)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 145122923

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate?
The IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate (CID 145122339) is [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1C1CCC(C)CC1.
What is the InChIKey of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate?
The InChIKey is JYKYGAQIWHVWHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-17(2)25(27)28-16-23-14-22(20-10-6-19(15-26)7-11-20)12-13-24(23)21-8-4-18(3)5-9-21/h6-7,10-14,18,21,26H,1,4-5,8-9,15-16H2,2-3H3.
What are the key properties of [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate?
[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate has a molecular weight of 378.51 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 145122339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).