2-(3-oxopent-4-enyl)propanedioic acid

C8H10O5 — CID 139725128

IUPAC2-(3-oxopent-4-enyl)propanedioic acid
SMILESC=CC(=O)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-5(9)3-4-6(7(10)11)8(12)13/h2,6H,1,3-4H2,(H,10,11)(H,12,13)
InChIKeyLUVLYMOKBUYVSY-UHFFFAOYSA-N
MW186.16 g/mol
LogP0.31
Rot. Bonds6

About 2-(3-oxopent-4-enyl)propanedioic acid

2-(3-oxopent-4-enyl)propanedioic acid (PubChem CID 139725128) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is 2-(3-oxopent-4-enyl)propanedioic acid.

Molecular Properties

Compound Name2-(3-oxopent-4-enyl)propanedioic acid
PubChem CID139725128
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Name2-(3-oxopent-4-enyl)propanedioic acid
SMILESC=CC(=O)CCC(C(=O)O)C(=O)O
InChIInChI=1S/C8H10O5/c1-2-5(9)3-4-6(7(10)11)8(12)13/h2,6H,1,3-4H2,(H,10,11)(H,12,13)
InChIKeyLUVLYMOKBUYVSY-UHFFFAOYSA-N
XLogP0.31
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

6-ethyloct-1-en-3-one
CID 83963336
benzene;2-but-3-enylpropanedioic acid
CID 174917168
6-methylnon-1-en-3-one
CID 173408928
5-oxohept-6-en-2-yl prop-2-enoate
CID 23534043
11-oxotridec-12-enoic acid
CID 3032036
5-hydroxyhepta-1,6-dien-3-one
CID 157461743
2-(hydroxymethyl)-3-oxopent-4-enoic acid
CID 23212877
azane;N-methylprop-2-enamide;2-propylpropanedioic acid
CID 172771679
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
[(2R)-5-oxohept-6-en-2-yl] (3S)-3-hydroxypent-4-enoate
CID 102443004
6-(methoxymethyl)dec-1-en-3-one
CID 123986515
(2S)-2-ethenylhex-5-enoic acid
CID 91757260

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxopent-4-enyl)propanedioic acid?
The IUPAC name of 2-(3-oxopent-4-enyl)propanedioic acid (CID 139725128) is 2-(3-oxopent-4-enyl)propanedioic acid.
What is the SMILES notation for 2-(3-oxopent-4-enyl)propanedioic acid?
The canonical SMILES for 2-(3-oxopent-4-enyl)propanedioic acid is C=CC(=O)CCC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(3-oxopent-4-enyl)propanedioic acid?
The InChIKey is LUVLYMOKBUYVSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O5/c1-2-5(9)3-4-6(7(10)11)8(12)13/h2,6H,1,3-4H2,(H,10,11)(H,12,13).
What are the key properties of 2-(3-oxopent-4-enyl)propanedioic acid?
2-(3-oxopent-4-enyl)propanedioic acid has a molecular weight of 186.16 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxopent-4-enyl)propanedioic acid is sourced from PubChem (CID 139725128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).