(E)-2-oxohept-5-enoic acid

C7H10O3 — CID 14661181

IUPAC(E)-2-oxohept-5-enoic acid
SMILESC/C=C/CCC(=O)C(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-4-5-6(8)7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyKCUUTTUAYCWJME-NSCUHMNNSA-N
MW142.15 g/mol
LogP1.00
Rot. Bonds4

About (E)-2-oxohept-5-enoic acid

(E)-2-oxohept-5-enoic acid (PubChem CID 14661181) has the molecular formula C7H10O3 and a molecular weight of 142.15 g/mol. Its IUPAC name is (E)-2-oxohept-5-enoic acid.

Molecular Properties

Compound Name(E)-2-oxohept-5-enoic acid
PubChem CID14661181
Molecular FormulaC7H10O3
Molecular Weight142.15 g/mol
Exact Mass142.06
IUPAC Name(E)-2-oxohept-5-enoic acid
SMILESC/C=C/CCC(=O)C(=O)O
InChIInChI=1S/C7H10O3/c1-2-3-4-5-6(8)7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+
InChIKeyKCUUTTUAYCWJME-NSCUHMNNSA-N
XLogP1.00
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.15
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-Decenoic acid, (5E)-
CID 5362593
(5Z)-5-octenoic acid
CID 5282718
5-Decenoic acid
CID 53400879
trans-delta-Octenoic acid
CID 5282719
2-Oxohex-5-enoic acid
CID 54321116
Delta-heptenoic acid
CID 5282712
Oct-5-enoic acid
CID 53436338
19-Keto-arachidonic acid
CID 11151306
Cis-2-oxohex-4-enoic acid
CID 6442183
(Z)-hept-5-enoic acid
CID 12635920
5-Decenoic acid, (5Z)-
CID 15101542
Hept-5-enoic acid
CID 44134911

Frequently Asked Questions

What is the IUPAC name of (E)-2-oxohept-5-enoic acid?
The IUPAC name of (E)-2-oxohept-5-enoic acid (CID 14661181) is (E)-2-oxohept-5-enoic acid.
What is the SMILES notation for (E)-2-oxohept-5-enoic acid?
The canonical SMILES for (E)-2-oxohept-5-enoic acid is C/C=C/CCC(=O)C(=O)O.
What is the InChIKey of (E)-2-oxohept-5-enoic acid?
The InChIKey is KCUUTTUAYCWJME-NSCUHMNNSA-N. The full InChI is InChI=1S/C7H10O3/c1-2-3-4-5-6(8)7(9)10/h2-3H,4-5H2,1H3,(H,9,10)/b3-2+.
What are the key properties of (E)-2-oxohept-5-enoic acid?
(E)-2-oxohept-5-enoic acid has a molecular weight of 142.15 g/mol, XLogP of 1.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-oxohept-5-enoic acid is sourced from PubChem (CID 14661181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).