[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate

C22H26O3 — CID 134193261

IUPAC[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1CCC
InChIInChI=1S/C22H26O3/c1-4-6-18-11-12-20(19-9-7-17(14-23)8-10-19)13-21(18)15-25-22(24)16(3)5-2/h5,7-13,23H,4,6,14-15H2,1-3H3/b16-5+
InChIKeyOLVWSDIKJZOVAY-FZSIALSZSA-N
MW338.45 g/mol
LogP4.81
Rot. Bonds7

About [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate

[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate (PubChem CID 134193261) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate
PubChem CID134193261
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Name[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1CCC
InChIInChI=1S/C22H26O3/c1-4-6-18-11-12-20(19-9-7-17(14-23)8-10-19)13-21(18)15-25-22(24)16(3)5-2/h5,7-13,23H,4,6,14-15H2,1-3H3/b16-5+
InChIKeyOLVWSDIKJZOVAY-FZSIALSZSA-N
XLogP4.81
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.81
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

[5-[4-(hydroxymethyl)phenyl]-2-(4-methylphenyl)phenyl]methyl (E)-2-methylbut-2-enoate
CID 145122713
[2-(hydroxymethyl)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193028
[5-[4-(hydroxymethyl)-2-methylphenyl]-2-propylphenyl]methyl 2-methylprop-2-enoate
CID 134193246
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-(4-methylphenyl)phenyl]methyl prop-2-enoate
CID 145121937
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-phenylphenyl]methyl prop-2-enoate
CID 134200547
[5-(hydroxymethyl)-2-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193104
[2-(2-hydroxyethoxy)-5-(4-propylphenyl)phenyl]methyl 2-methylprop-2-enoate
CID 134193027
[5-[4-(hydroxymethyl)phenyl]-2-(4-pentylphenyl)phenyl]methyl prop-2-enoate
CID 134193698
2-[2-(2-hydroxyethyl)-5-(4-propylphenyl)phenyl]ethyl prop-2-enoate
CID 134193082
[2-[2-[4-(hydroxymethyl)phenyl]ethyl]-5-methylphenyl]methyl 2-methylprop-2-enoate
CID 134200295
[5-[4-(hydroxymethyl)phenyl]-2-(4-methylcyclohexyl)phenyl]methyl 2-methylprop-2-enoate
CID 145122339
[5-[2-ethyl-4-(4-pentylphenyl)phenyl]-2-[4-(hydroxymethyl)phenyl]phenyl]methyl prop-2-enoate
CID 134193871

Frequently Asked Questions

What is the IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate?
The IUPAC name of [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate (CID 134193261) is [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate.
What is the SMILES notation for [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate?
The canonical SMILES for [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OCc1cc(-c2ccc(CO)cc2)ccc1CCC.
What is the InChIKey of [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate?
The InChIKey is OLVWSDIKJZOVAY-FZSIALSZSA-N. The full InChI is InChI=1S/C22H26O3/c1-4-6-18-11-12-20(19-9-7-17(14-23)8-10-19)13-21(18)15-25-22(24)16(3)5-2/h5,7-13,23H,4,6,14-15H2,1-3H3/b16-5+.
What are the key properties of [5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate?
[5-[4-(hydroxymethyl)phenyl]-2-propylphenyl]methyl (E)-2-methylbut-2-enoate has a molecular weight of 338.45 g/mol, XLogP of 4.81, 7 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-propylphenyl]methyl (E)-2-methylbut-2-enoate is sourced from PubChem (CID 134193261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).