2-formyl-3-(2-oxoethyl)hex-4-enoic acid

C9H12O4 — CID 151152838

IUPAC2-formyl-3-(2-oxoethyl)hex-4-enoic acid
SMILESCC=CC(CC=O)C(C=O)C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-7(4-5-10)8(6-11)9(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)
InChIKeyMYOXUVVSVZNOJG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.67
Rot. Bonds6

About 2-formyl-3-(2-oxoethyl)hex-4-enoic acid

2-formyl-3-(2-oxoethyl)hex-4-enoic acid (PubChem CID 151152838) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-formyl-3-(2-oxoethyl)hex-4-enoic acid.

Molecular Properties

Compound Name2-formyl-3-(2-oxoethyl)hex-4-enoic acid
PubChem CID151152838
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name2-formyl-3-(2-oxoethyl)hex-4-enoic acid
SMILESCC=CC(CC=O)C(C=O)C(=O)O
InChIInChI=1S/C9H12O4/c1-2-3-7(4-5-10)8(6-11)9(12)13/h2-3,5-8H,4H2,1H3,(H,12,13)
InChIKeyMYOXUVVSVZNOJG-UHFFFAOYSA-N
XLogP0.67
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The IUPAC name of 2-formyl-3-(2-oxoethyl)hex-4-enoic acid (CID 151152838) is 2-formyl-3-(2-oxoethyl)hex-4-enoic acid.
What is the SMILES notation for 2-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The canonical SMILES for 2-formyl-3-(2-oxoethyl)hex-4-enoic acid is CC=CC(CC=O)C(C=O)C(=O)O.
What is the InChIKey of 2-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The InChIKey is MYOXUVVSVZNOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-3-7(4-5-10)8(6-11)9(12)13/h2-3,5-8H,4H2,1H3,(H,12,13).
What are the key properties of 2-formyl-3-(2-oxoethyl)hex-4-enoic acid?
2-formyl-3-(2-oxoethyl)hex-4-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-(2-oxoethyl)hex-4-enoic acid is sourced from PubChem (CID 151152838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).