4-hydroxy-5-oxohept-6-enoic acid

C7H10O4 — CID 175318093

IUPAC4-hydroxy-5-oxohept-6-enoic acid
SMILESC=CC(=O)C(O)CCC(=O)O
InChIInChI=1S/C7H10O4/c1-2-5(8)6(9)3-4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11)
InChIKeyCVIVTMAKXIPGCJ-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.03
Rot. Bonds5

About 4-hydroxy-5-oxohept-6-enoic acid

4-hydroxy-5-oxohept-6-enoic acid (PubChem CID 175318093) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 4-hydroxy-5-oxohept-6-enoic acid.

Molecular Properties

Compound Name4-hydroxy-5-oxohept-6-enoic acid
PubChem CID175318093
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name4-hydroxy-5-oxohept-6-enoic acid
SMILESC=CC(=O)C(O)CCC(=O)O
InChIInChI=1S/C7H10O4/c1-2-5(8)6(9)3-4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11)
InChIKeyCVIVTMAKXIPGCJ-UHFFFAOYSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Hydroxy-5-oxohept-6-enoic acid
CID 20094629
Ethyl 2-hydroxy-5-oxohept-6-enoate
CID 91141059
Methyl 2-hydroxy-5-oxohept-6-enoate
CID 144257736
methyl (2R)-2-hydroxy-5-oxohept-6-enoate
CID 144843951
4,7-Dihydroxyhept-1-en-3-one
CID 154372408
(3R)-3-hydroxy-5-oxohept-6-enoic acid
CID 154461200

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-5-oxohept-6-enoic acid?
The IUPAC name of 4-hydroxy-5-oxohept-6-enoic acid (CID 175318093) is 4-hydroxy-5-oxohept-6-enoic acid.
What is the SMILES notation for 4-hydroxy-5-oxohept-6-enoic acid?
The canonical SMILES for 4-hydroxy-5-oxohept-6-enoic acid is C=CC(=O)C(O)CCC(=O)O.
What is the InChIKey of 4-hydroxy-5-oxohept-6-enoic acid?
The InChIKey is CVIVTMAKXIPGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-5(8)6(9)3-4-7(10)11/h2,6,9H,1,3-4H2,(H,10,11).
What are the key properties of 4-hydroxy-5-oxohept-6-enoic acid?
4-hydroxy-5-oxohept-6-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-5-oxohept-6-enoic acid is sourced from PubChem (CID 175318093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).