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

C9H12O4 — CID 59561170

IUPAC(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
SMILESC/C=C(/C=O)C(CC=O)CC(=O)O
InChIInChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
InChIKeyDBMWDRVDXUPGBP-UQCOIBPSSA-N
MW184.19 g/mol
LogP0.81
Rot. Bonds6

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

(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid (PubChem CID 59561170) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid.

Molecular Properties

Compound Name(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
PubChem CID59561170
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid
SMILESC/C=C(/C=O)C(CC=O)CC(=O)O
InChIInChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-
InChIKeyDBMWDRVDXUPGBP-UQCOIBPSSA-N
XLogP0.81
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 ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The IUPAC name of (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid (CID 59561170) is (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid.
What is the SMILES notation for (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The canonical SMILES for (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid is C/C=C(/C=O)C(CC=O)CC(=O)O.
What is the InChIKey of (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid?
The InChIKey is DBMWDRVDXUPGBP-UQCOIBPSSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-7(6-11)8(3-4-10)5-9(12)13/h2,4,6,8H,3,5H2,1H3,(H,12,13)/b7-2-.
What are the key properties of (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid?
(E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-formyl-3-(2-oxoethyl)hex-4-enoic acid is sourced from PubChem (CID 59561170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).