hepta-2,5-dienedioic acid

C7H8O4 — CID 74058962

IUPAChepta-2,5-dienedioic acid
SMILESO=C(O)C=CCC=CC(=O)O
InChIInChI=1S/C7H8O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2,(H,8,9)(H,10,11)
InChIKeyUMGLBHQOFQXXSI-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.66
Rot. Bonds4

About hepta-2,5-dienedioic acid

hepta-2,5-dienedioic acid (PubChem CID 74058962) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is hepta-2,5-dienedioic acid.

Molecular Properties

Compound Namehepta-2,5-dienedioic acid
PubChem CID74058962
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Namehepta-2,5-dienedioic acid
SMILESO=C(O)C=CCC=CC(=O)O
InChIInChI=1S/C7H8O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2,(H,8,9)(H,10,11)
InChIKeyUMGLBHQOFQXXSI-UHFFFAOYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2E)-6-methylhepta-2,5-dienoic acid
CID 55299219
pent-2-enedioic acid
CID 87399612
(E)-pent-2-enoic acid
CID 638122
(E)-but-2-enedioic acid;formaldehyde
CID 88669172
(2Z,5Z,8Z,11Z)-hexadeca-2,5,8,11-tetraenoic acid
CID 131839761
(E)-5-iminopent-2-enoic acid
CID 166746904
(E)-hex-2-enoic acid
CID 5282707
pent-2-enoic acid;hydrochloride
CID 156883966
20-hydroxyicosa-2,5-dienoic acid
CID 91232457
5-bromopent-2-enoic acid
CID 54205255
4-hydroperoxybut-2-enoic acid
CID 54116733
docosakis(hex-2-enoic acid);phosphane
CID 174896095

Frequently Asked Questions

What is the IUPAC name of hepta-2,5-dienedioic acid?
The IUPAC name of hepta-2,5-dienedioic acid (CID 74058962) is hepta-2,5-dienedioic acid.
What is the SMILES notation for hepta-2,5-dienedioic acid?
The canonical SMILES for hepta-2,5-dienedioic acid is O=C(O)C=CCC=CC(=O)O.
What is the InChIKey of hepta-2,5-dienedioic acid?
The InChIKey is UMGLBHQOFQXXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c8-6(9)4-2-1-3-5-7(10)11/h2-5H,1H2,(H,8,9)(H,10,11).
What are the key properties of hepta-2,5-dienedioic acid?
hepta-2,5-dienedioic acid has a molecular weight of 156.14 g/mol, XLogP of 0.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hepta-2,5-dienedioic acid is sourced from PubChem (CID 74058962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).