methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate

C14H16O4 — CID 21450289

IUPACmethyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
SMILESC=CCc1ccc(C(=O)CCC(=O)OC)cc1O
InChIInChI=1S/C14H16O4/c1-3-4-10-5-6-11(9-13(10)16)12(15)7-8-14(17)18-2/h3,5-6,9,16H,1,4,7-8H2,2H3
InChIKeyKERVZRNEMJFKET-UHFFFAOYSA-N
MW248.28 g/mol
LogP2.26
Rot. Bonds6

About methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate

methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate (PubChem CID 21450289) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
PubChem CID21450289
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Namemethyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
SMILESC=CCc1ccc(C(=O)CCC(=O)OC)cc1O
InChIInChI=1S/C14H16O4/c1-3-4-10-5-6-11(9-13(10)16)12(15)7-8-14(17)18-2/h3,5-6,9,16H,1,4,7-8H2,2H3
InChIKeyKERVZRNEMJFKET-UHFFFAOYSA-N
XLogP2.26
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
CID 10331498
methyl 4-(4-hydroxy-3-propan-2-ylphenyl)-4-oxobutanoate
CID 82550663
methyl 4-(3-fluoro-4-methoxyphenyl)-4-oxobutanoate
CID 65096259
methyl 4-(4-amino-3-fluorophenyl)-4-oxobutanoate
CID 20536405
methyl 3-[4-hydroxy-3,5-bis(prop-2-enyl)phenyl]propanoate
CID 54045829
5-methoxy-2-prop-2-enylphenol
CID 6424515
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
methyl 4-(4-bromo-3-methylphenyl)-4-oxobutanoate
CID 66478875
2-(3-hydroxy-4-prop-2-enylbenzoyl)benzoic acid
CID 67766519
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxobutanoate
CID 54941499

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate?
The IUPAC name of methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate (CID 21450289) is methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate.
What is the SMILES notation for methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate?
The canonical SMILES for methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate is C=CCc1ccc(C(=O)CCC(=O)OC)cc1O.
What is the InChIKey of methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate?
The InChIKey is KERVZRNEMJFKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O4/c1-3-4-10-5-6-11(9-13(10)16)12(15)7-8-14(17)18-2/h3,5-6,9,16H,1,4,7-8H2,2H3.
What are the key properties of methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate?
methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate has a molecular weight of 248.28 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate is sourced from PubChem (CID 21450289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).