3-hydroxy-2-oxohex-4-enoic acid

C6H8O4 — CID 57246038

IUPAC3-hydroxy-2-oxohex-4-enoic acid
SMILESCC=CC(O)C(=O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-3-4(7)5(8)6(9)10/h2-4,7H,1H3,(H,9,10)
InChIKeyMZIMRAQQQCVMJY-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.42
Rot. Bonds3

About 3-hydroxy-2-oxohex-4-enoic acid

3-hydroxy-2-oxohex-4-enoic acid (PubChem CID 57246038) has the molecular formula C6H8O4 and a molecular weight of 144.13 g/mol. Its IUPAC name is 3-hydroxy-2-oxohex-4-enoic acid.

Molecular Properties

Compound Name3-hydroxy-2-oxohex-4-enoic acid
PubChem CID57246038
Molecular FormulaC6H8O4
Molecular Weight144.13 g/mol
Exact Mass144.04
IUPAC Name3-hydroxy-2-oxohex-4-enoic acid
SMILESCC=CC(O)C(=O)C(=O)O
InChIInChI=1S/C6H8O4/c1-2-3-4(7)5(8)6(9)10/h2-4,7H,1H3,(H,9,10)
InChIKeyMZIMRAQQQCVMJY-UHFFFAOYSA-N
XLogP-0.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

trans-3-Hydroxyhex-4-enoic acid
CID 12740487
6-Hydroxyhept-4-enoic acid
CID 71333775
(4E,6E)-3-hydroxydeca-4,6-dienoate
CID 91972206
Dendrodolide G
CID 139585365
Dendrodolide F
CID 139587617
3-Hydroxy-4-hexenoic acid, ethyl ester
CID 5462990
3-Hydroxy-4-octenoic acid
CID 14359735
ss-Propenylhydracrylsaure
CID 54147029
(4E,6E)-3-hydroxydeca-4,6-dienoic acid
CID 91972205
methyl (Z)-4-fluoro-3-hydroxyhex-4-enoate
CID 88610378
(Z,3S)-4-fluoro-3-hydroxyhex-4-enoic acid
CID 147976795
methyl (E)-3-hydroxyhex-4-enoate
CID 12740522

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-oxohex-4-enoic acid?
The IUPAC name of 3-hydroxy-2-oxohex-4-enoic acid (CID 57246038) is 3-hydroxy-2-oxohex-4-enoic acid.
What is the SMILES notation for 3-hydroxy-2-oxohex-4-enoic acid?
The canonical SMILES for 3-hydroxy-2-oxohex-4-enoic acid is CC=CC(O)C(=O)C(=O)O.
What is the InChIKey of 3-hydroxy-2-oxohex-4-enoic acid?
The InChIKey is MZIMRAQQQCVMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4/c1-2-3-4(7)5(8)6(9)10/h2-4,7H,1H3,(H,9,10).
What are the key properties of 3-hydroxy-2-oxohex-4-enoic acid?
3-hydroxy-2-oxohex-4-enoic acid has a molecular weight of 144.13 g/mol, XLogP of -0.42, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-oxohex-4-enoic acid is sourced from PubChem (CID 57246038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).