(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid

C12H12O3 — CID 143135216

IUPAC(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
SMILESC/C=C(/C(=O)C(=O)O)c1ccccc1C
InChIInChI=1S/C12H12O3/c1-3-9(11(13)12(14)15)10-7-5-4-6-8(10)2/h3-7H,1-2H3,(H,14,15)/b9-3+
InChIKeyHUZUFTJBPJHBJK-YCRREMRBSA-N
MW204.22 g/mol
LogP2.05
Rot. Bonds3

About (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid

(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid (PubChem CID 143135216) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
PubChem CID143135216
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid
SMILESC/C=C(/C(=O)C(=O)O)c1ccccc1C
InChIInChI=1S/C12H12O3/c1-3-9(11(13)12(14)15)10-7-5-4-6-8(10)2/h3-7H,1-2H3,(H,14,15)/b9-3+
InChIKeyHUZUFTJBPJHBJK-YCRREMRBSA-N
XLogP2.05
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-methanethioyloxy-2-(2-methylphenyl)prop-2-enoic acid
CID 22970303
bis(2-methylbenzoic acid);hydrate
CID 69398343
iron;2-methylbenzoic acid
CID 174483135
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717
2-methylbenzoic acid;propan-2-one;1,2-xylene
CID 68779004
1-methyl-2-[(2E,4Z)-4-methylhepta-2,4,6-trien-3-yl]benzene
CID 144990301
ethane;1-methyl-2-[(3Z)-3-phenylpenta-1,3-dien-2-yl]benzene
CID 143592596
2-methylimino-2-(2-methylphenyl)acetic acid
CID 148616143
ethane;1-(2-methylphenyl)ethanone;prop-1-ene
CID 171517790
1-[(E)-but-2-en-2-yl]-2-methylbenzene
CID 12835573
ethane;1-(2-methylphenyl)ethanone
CID 91374073
[chloro-bis(2-methylbenzoyl)stannyl]-(2-methylphenyl)methanone
CID 150785271

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid?
The IUPAC name of (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid (CID 143135216) is (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid.
What is the SMILES notation for (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid?
The canonical SMILES for (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid is C/C=C(/C(=O)C(=O)O)c1ccccc1C.
What is the InChIKey of (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid?
The InChIKey is HUZUFTJBPJHBJK-YCRREMRBSA-N. The full InChI is InChI=1S/C12H12O3/c1-3-9(11(13)12(14)15)10-7-5-4-6-8(10)2/h3-7H,1-2H3,(H,14,15)/b9-3+.
What are the key properties of (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid?
(E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid has a molecular weight of 204.22 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-methylphenyl)-2-oxopent-3-enoic acid is sourced from PubChem (CID 143135216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).