3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid

C9H12O5 — CID 22394751

IUPAC3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid
SMILESC/C=C(\C=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKeyIVZLDVMNNVAWDA-QHHAFSJGSA-N
MW200.19 g/mol
LogP0.70
Rot. Bonds6

About 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid

3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid (PubChem CID 22394751) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid.

Molecular Properties

Compound Name3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid
PubChem CID22394751
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid
SMILESC/C=C(\C=O)C(CC(=O)O)CC(=O)O
InChIInChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+
InChIKeyIVZLDVMNNVAWDA-QHHAFSJGSA-N
XLogP0.70
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.70
H-Bond Donors ≤ 52
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 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid?
The IUPAC name of 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid (CID 22394751) is 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid.
What is the SMILES notation for 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid?
The canonical SMILES for 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid is C/C=C(\C=O)C(CC(=O)O)CC(=O)O.
What is the InChIKey of 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid?
The InChIKey is IVZLDVMNNVAWDA-QHHAFSJGSA-N. The full InChI is InChI=1S/C9H12O5/c1-2-6(5-10)7(3-8(11)12)4-9(13)14/h2,5,7H,3-4H2,1H3,(H,11,12)(H,13,14)/b6-2+.
What are the key properties of 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid?
3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid has a molecular weight of 200.19 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(Z)-1-oxobut-2-en-2-yl]pentanedioic acid is sourced from PubChem (CID 22394751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).