2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid

C15H18O3 — CID 174620231

IUPAC2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid
SMILESC=Cc1ccc(CC(C(=O)O)C(C)CC=O)cc1
InChIInChI=1S/C15H18O3/c1-3-12-4-6-13(7-5-12)10-14(15(17)18)11(2)8-9-16/h3-7,9,11,14H,1,8,10H2,2H3,(H,17,18)
InChIKeyZFNKCUIAAWSCJO-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.80
Rot. Bonds7

About 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid

2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid (PubChem CID 174620231) has the molecular formula C15H18O3 and a molecular weight of 246.31 g/mol. Its IUPAC name is 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid
PubChem CID174620231
Molecular FormulaC15H18O3
Molecular Weight246.31 g/mol
Exact Mass246.13
IUPAC Name2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid
SMILESC=Cc1ccc(CC(C(=O)O)C(C)CC=O)cc1
InChIInChI=1S/C15H18O3/c1-3-12-4-6-13(7-5-12)10-14(15(17)18)11(2)8-9-16/h3-7,9,11,14H,1,8,10H2,2H3,(H,17,18)
InChIKeyZFNKCUIAAWSCJO-UHFFFAOYSA-N
XLogP2.80
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethenylphenyl)methyl]-3-[2-(4-methylphenyl)ethyl]butanedioic acid
CID 89151072
1-ethenyl-4-(2-methylpropyl)benzene;propanal
CID 157417847
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
2-[(4-ethenylphenyl)methylsulfanyl]propanoic acid
CID 21475697
2-(4-ethenylphenyl)ethane-1,1-diol
CID 166912920
1-ethenyl-4-(2-methylbutyl)benzene
CID 22475803
3-methyl-4-[4-(2-methyl-4-oxobutyl)phenyl]butanal
CID 164676531
1-(4-ethenylphenyl)propan-2-one
CID 70398942
2-amino-3-(4-ethenylphenyl)propanal;methane
CID 145160509
1-ethenyl-4-(2-phenylbutyl)benzene
CID 175031243
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
1-(4-ethenylphenyl)pentan-3-one
CID 20804902

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid (CID 174620231) is 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid is C=Cc1ccc(CC(C(=O)O)C(C)CC=O)cc1.
What is the InChIKey of 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid?
The InChIKey is ZFNKCUIAAWSCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O3/c1-3-12-4-6-13(7-5-12)10-14(15(17)18)11(2)8-9-16/h3-7,9,11,14H,1,8,10H2,2H3,(H,17,18).
What are the key properties of 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid?
2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid has a molecular weight of 246.31 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethenylphenyl)methyl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 174620231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).