methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate

C14H16O3 — CID 10331498

IUPACmethyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
SMILESC=CCc1ccccc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H16O3/c1-3-6-11-7-4-5-8-12(11)13(15)9-10-14(16)17-2/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyMLTFERKSCAFBQX-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.55
Rot. Bonds6

About methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate

methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate (PubChem CID 10331498) has the molecular formula C14H16O3 and a molecular weight of 232.28 g/mol. Its IUPAC name is methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate.

Molecular Properties

Compound Namemethyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
PubChem CID10331498
Molecular FormulaC14H16O3
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Namemethyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate
SMILESC=CCc1ccccc1C(=O)CCC(=O)OC
InChIInChI=1S/C14H16O3/c1-3-6-11-7-4-5-8-12(11)13(15)9-10-14(16)17-2/h3-5,7-8H,1,6,9-10H2,2H3
InChIKeyMLTFERKSCAFBQX-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-diazo-5-oxo-5-(2-prop-2-enylphenyl)pentanoate
CID 85086291
2-amino-1-(2-prop-2-enylphenyl)ethanone
CID 69248800
methyl 4-(2-prop-2-enylphenoxy)butanoate
CID 43608103
2-prop-2-enylbenzoic acid
CID 2752991
methyl 4-(3-hydroxy-4-prop-2-enylphenyl)-4-oxobutanoate
CID 21450289
aluminum tris(2-prop-2-enylbenzoate)
CID 70137738
methyl 2-chloro-3-prop-2-enylbenzoate
CID 174461758
(2-hydroxyphenyl)-(2-prop-2-enylphenyl)methanone
CID 70545684
phenyl-(2-prop-2-enylphenyl)methanone
CID 12026554
methyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 527312
methyl 4-oxo-4-[4-(4-phenylphenyl)phenyl]butanoate
CID 10871655
2-[2-(2-prop-2-enylbenzoyl)oxyethoxy]ethyl 2-prop-2-enylbenzoate
CID 19842449

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate?
The IUPAC name of methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate (CID 10331498) is methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate.
What is the SMILES notation for methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate?
The canonical SMILES for methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate is C=CCc1ccccc1C(=O)CCC(=O)OC.
What is the InChIKey of methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate?
The InChIKey is MLTFERKSCAFBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O3/c1-3-6-11-7-4-5-8-12(11)13(15)9-10-14(16)17-2/h3-5,7-8H,1,6,9-10H2,2H3.
What are the key properties of methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate?
methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate has a molecular weight of 232.28 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-oxo-4-(2-prop-2-enylphenyl)butanoate is sourced from PubChem (CID 10331498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).