2-methyl-3-oxo-2-propylpent-4-enoic acid

C9H14O3 — CID 141285202

IUPAC2-methyl-3-oxo-2-propylpent-4-enoic acid
SMILESC=CC(=O)C(C)(CCC)C(=O)O
InChIInChI=1S/C9H14O3/c1-4-6-9(3,8(11)12)7(10)5-2/h5H,2,4,6H2,1,3H3,(H,11,12)
InChIKeyWKOUTCZSEOMHHY-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.63
Rot. Bonds5

About 2-methyl-3-oxo-2-propylpent-4-enoic acid

2-methyl-3-oxo-2-propylpent-4-enoic acid (PubChem CID 141285202) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 2-methyl-3-oxo-2-propylpent-4-enoic acid.

Molecular Properties

Compound Name2-methyl-3-oxo-2-propylpent-4-enoic acid
PubChem CID141285202
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name2-methyl-3-oxo-2-propylpent-4-enoic acid
SMILESC=CC(=O)C(C)(CCC)C(=O)O
InChIInChI=1S/C9H14O3/c1-4-6-9(3,8(11)12)7(10)5-2/h5H,2,4,6H2,1,3H3,(H,11,12)
InChIKeyWKOUTCZSEOMHHY-UHFFFAOYSA-N
XLogP1.63
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Propanoylpent-4-enoic acid
CID 174827
2-n-Propyl-3-oxo-4-pentenoic acid
CID 58725322
2-Ethyl-4-methyl-3-oxo-2-(2,2,2-trifluoroethyl)pent-4-enoic acid
CID 172848758
2-(2-Methylprop-2-enyl)-2-prop-2-enylpropanedioic acid
CID 10867281
2-Acetylhex-5-enoic acid
CID 17841047
2-Buta-2,3-dienyl-2-(2-oxopropyl)propanedioic acid
CID 18374008
6,6-Dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 18421594
2-Acetyl-2-prop-2-enylpent-4-enoic acid
CID 19902745
2-Acetyl-2-ethylpent-4-enoic acid
CID 20035652
2-Acetyl-3,3-dimethylpent-4-enoic acid
CID 20454092
2-Acetyl-2,4-dimethylpent-4-enoic acid
CID 21690760
4,4-Dimethyl-3-oxohex-5-enoic acid
CID 22055227

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-2-propylpent-4-enoic acid?
The IUPAC name of 2-methyl-3-oxo-2-propylpent-4-enoic acid (CID 141285202) is 2-methyl-3-oxo-2-propylpent-4-enoic acid.
What is the SMILES notation for 2-methyl-3-oxo-2-propylpent-4-enoic acid?
The canonical SMILES for 2-methyl-3-oxo-2-propylpent-4-enoic acid is C=CC(=O)C(C)(CCC)C(=O)O.
What is the InChIKey of 2-methyl-3-oxo-2-propylpent-4-enoic acid?
The InChIKey is WKOUTCZSEOMHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-6-9(3,8(11)12)7(10)5-2/h5H,2,4,6H2,1,3H3,(H,11,12).
What are the key properties of 2-methyl-3-oxo-2-propylpent-4-enoic acid?
2-methyl-3-oxo-2-propylpent-4-enoic acid has a molecular weight of 170.21 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-2-propylpent-4-enoic acid is sourced from PubChem (CID 141285202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).