2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid

C16H18O6 — CID 141240028

IUPAC2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
SMILESCC(=O)C(Cc1cccc(CC(C(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H18O6/c1-9(17)13(15(19)20)7-11-4-3-5-12(6-11)8-14(10(2)18)16(21)22/h3-6,13-14H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRXSNBFPOFQFXCH-UHFFFAOYSA-N
MW306.31 g/mol
LogP1.35
Rot. Bonds8

About 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid

2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid (PubChem CID 141240028) has the molecular formula C16H18O6 and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid.

Molecular Properties

Compound Name2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
PubChem CID141240028
Molecular FormulaC16H18O6
Molecular Weight306.31 g/mol
Exact Mass306.11
IUPAC Name2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid
SMILESCC(=O)C(Cc1cccc(CC(C(C)=O)C(=O)O)c1)C(=O)O
InChIInChI=1S/C16H18O6/c1-9(17)13(15(19)20)7-11-4-3-5-12(6-11)8-14(10(2)18)16(21)22/h3-6,13-14H,7-8H2,1-2H3,(H,19,20)(H,21,22)
InChIKeyRXSNBFPOFQFXCH-UHFFFAOYSA-N
XLogP1.35
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[[3-(3-phenylphenyl)phenyl]methyl]pentane-2,4-dione
CID 70902423
(2S)-2-amino-3-[3-(hydroxymethyl)phenyl]propanoic acid
CID 67059715
(2R)-3-(3-acetylphenyl)-2-aminopropanoic acid
CID 150517437
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
2-benzyl-3-methylbut-3-enoic acid
CID 57064643
(3S,4S)-3-[(3-ethylphenyl)methyl]-4-hydroxypentan-2-one
CID 146481380
disodium;2-[(3-fluorophenyl)methyl]propanedioic acid;hydride
CID 174597525
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
methyl 2-benzyl-3-oxobutanoate
CID 10679785
(2S)-2-amino-3-(3-tert-butylphenyl)propanoic acid;hydrochloride
CID 20706030
(2R)-3-(3-acetamidophenyl)-2-aminopropanoic acid
CID 135331594
(2R)-2-amino-3-(3-aminophenyl)propanoic acid;dihydrochloride
CID 168719794

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid?
The IUPAC name of 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid (CID 141240028) is 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid.
What is the SMILES notation for 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid?
The canonical SMILES for 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid is CC(=O)C(Cc1cccc(CC(C(C)=O)C(=O)O)c1)C(=O)O.
What is the InChIKey of 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid?
The InChIKey is RXSNBFPOFQFXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O6/c1-9(17)13(15(19)20)7-11-4-3-5-12(6-11)8-14(10(2)18)16(21)22/h3-6,13-14H,7-8H2,1-2H3,(H,19,20)(H,21,22).
What are the key properties of 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid?
2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid has a molecular weight of 306.31 g/mol, XLogP of 1.35, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-carboxy-3-oxobutyl)phenyl]methyl]-3-oxobutanoic acid is sourced from PubChem (CID 141240028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).