pent-2-enedioic acid

C10H12O8 — CID 87399612

IUPACpent-2-enedioic acid
SMILESO=C(O)C=CCC(=O)O.O=C(O)C=CCC(=O)O
InChIInChI=1S/2C5H6O4/c2*6-4(7)2-1-3-5(8)9/h2*1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyILOQVASMWJNLLY-UHFFFAOYSA-N
MW260.20 g/mol
LogP0.20
Rot. Bonds6

About pent-2-enedioic acid

pent-2-enedioic acid (PubChem CID 87399612) has the molecular formula C10H12O8 and a molecular weight of 260.20 g/mol. Its IUPAC name is pent-2-enedioic acid.

Molecular Properties

Compound Namepent-2-enedioic acid
PubChem CID87399612
Molecular FormulaC10H12O8
Molecular Weight260.20 g/mol
Exact Mass260.05
IUPAC Namepent-2-enedioic acid
SMILESO=C(O)C=CCC(=O)O.O=C(O)C=CCC(=O)O
InChIInChI=1S/2C5H6O4/c2*6-4(7)2-1-3-5(8)9/h2*1-2H,3H2,(H,6,7)(H,8,9)
InChIKeyILOQVASMWJNLLY-UHFFFAOYSA-N
XLogP0.20
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.20
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cyclohexane;(E)-pent-2-enedioic acid
CID 174977639
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
(Z)-5-oxohex-3-enoic acid
CID 14088633
hepta-2,5-dienedioic acid
CID 74058962
(E)-pent-2-enedioic acid;4-[(E)-2-pyridin-4-ylethenyl]pyridine
CID 139145943
(E)-6-amino-5,6-dioxohex-3-enoic acid
CID 90783659
(2Z)-5-methylhexa-2,5-dienoic acid
CID 55299633
(E)-pent-2-enoic acid
CID 638122
(E)-4-sulfanylbut-3-enoic acid
CID 87827662
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
4-[2-[(E)-2-carboxyethenyl]phenyl]but-3-enoic acid
CID 170484079
(E)-5-iminopent-2-enoic acid
CID 166746904

Frequently Asked Questions

What is the IUPAC name of pent-2-enedioic acid?
The IUPAC name of pent-2-enedioic acid (CID 87399612) is pent-2-enedioic acid.
What is the SMILES notation for pent-2-enedioic acid?
The canonical SMILES for pent-2-enedioic acid is O=C(O)C=CCC(=O)O.O=C(O)C=CCC(=O)O.
What is the InChIKey of pent-2-enedioic acid?
The InChIKey is ILOQVASMWJNLLY-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H6O4/c2*6-4(7)2-1-3-5(8)9/h2*1-2H,3H2,(H,6,7)(H,8,9).
What are the key properties of pent-2-enedioic acid?
pent-2-enedioic acid has a molecular weight of 260.20 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pent-2-enedioic acid is sourced from PubChem (CID 87399612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).