4-oxohepta-2,5-dienoic acid

C7H8O3 — CID 54093333

IUPAC4-oxohepta-2,5-dienoic acid
SMILESCC=CC(=O)C=CC(=O)O
InChIInChI=1S/C7H8O3/c1-2-3-6(8)4-5-7(9)10/h2-5H,1H3,(H,9,10)
InChIKeyMVKBUMZBWASNSB-UHFFFAOYSA-N
MW140.14 g/mol
LogP0.77
Rot. Bonds3

About 4-oxohepta-2,5-dienoic acid

4-oxohepta-2,5-dienoic acid (PubChem CID 54093333) has the molecular formula C7H8O3 and a molecular weight of 140.14 g/mol. Its IUPAC name is 4-oxohepta-2,5-dienoic acid.

Molecular Properties

Compound Name4-oxohepta-2,5-dienoic acid
PubChem CID54093333
Molecular FormulaC7H8O3
Molecular Weight140.14 g/mol
Exact Mass140.05
IUPAC Name4-oxohepta-2,5-dienoic acid
SMILESCC=CC(=O)C=CC(=O)O
InChIInChI=1S/C7H8O3/c1-2-3-6(8)4-5-7(9)10/h2-5H,1H3,(H,9,10)
InChIKeyMVKBUMZBWASNSB-UHFFFAOYSA-N
XLogP0.77
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.14
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-but-2-enoic acid
CID 637090
hepta-2,5-dien-4-one
CID 54179619
formaldehyde;4-oxohepta-2,5-dienedioic acid
CID 174386015
(Z)-but-2-ene;(Z)-but-2-enoic acid
CID 158994925
(Z)-but-2-enoic acid;yttrium
CID 58782397
barium(2+);but-2-enoic acid;hydride
CID 173455030
but-2-enoic acid;phosphane;hydrate
CID 161337391
but-2-enamide;but-2-enedioic acid
CID 159670404
(2E,5Z)-6-hydroxy-4-oxohexa-2,5-dienoic acid
CID 90658990
but-2-enoic acid;formic acid
CID 53399155
but-2-enoic acid;N-methylmethanamine;hydrochloride
CID 173091669
tris(but-2-enedioic acid);hydrate
CID 173409563

Frequently Asked Questions

What is the IUPAC name of 4-oxohepta-2,5-dienoic acid?
The IUPAC name of 4-oxohepta-2,5-dienoic acid (CID 54093333) is 4-oxohepta-2,5-dienoic acid.
What is the SMILES notation for 4-oxohepta-2,5-dienoic acid?
The canonical SMILES for 4-oxohepta-2,5-dienoic acid is CC=CC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxohepta-2,5-dienoic acid?
The InChIKey is MVKBUMZBWASNSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O3/c1-2-3-6(8)4-5-7(9)10/h2-5H,1H3,(H,9,10).
What are the key properties of 4-oxohepta-2,5-dienoic acid?
4-oxohepta-2,5-dienoic acid has a molecular weight of 140.14 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxohepta-2,5-dienoic acid is sourced from PubChem (CID 54093333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).