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

C7H10O4 — CID 174812078

IUPAC5-hydroxy-3-methyl-4-oxohex-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)C(C)O
InChIInChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h3,5,8H,1-2H3,(H,9,10)
InChIKeyUFVRNPMSTAYPSE-UHFFFAOYSA-N
MW158.15 g/mol
LogP-0.03
Rot. Bonds3

About 5-hydroxy-3-methyl-4-oxohex-2-enoic acid

5-hydroxy-3-methyl-4-oxohex-2-enoic acid (PubChem CID 174812078) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 5-hydroxy-3-methyl-4-oxohex-2-enoic acid.

Molecular Properties

Compound Name5-hydroxy-3-methyl-4-oxohex-2-enoic acid
PubChem CID174812078
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name5-hydroxy-3-methyl-4-oxohex-2-enoic acid
SMILESCC(=CC(=O)O)C(=O)C(C)O
InChIInChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h3,5,8H,1-2H3,(H,9,10)
InChIKeyUFVRNPMSTAYPSE-UHFFFAOYSA-N
XLogP-0.03
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
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

(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enoic acid
CID 139788321
(E)-3,5-dimethyl-4-methylidenehex-2-enoic acid
CID 159434204
bis((E)-2-methylbut-2-enedioic acid);zirconium
CID 146019810
di(propan-2-yl)tin;(Z)-2-methylbut-2-enedioic acid
CID 159532184
(Z)-4-hydroxy-2-methyl-4-oxobut-2-enoate
CID 22608878
strontium;hydride;(E)-2-methylbut-2-enedioic acid
CID 173151439
but-2-enedioic acid;2-methylbut-2-enedioic acid
CID 173069076
dilithium;hydride;2-hydroxypropanoic acid
CID 174731520
(E)-4-fluoro-3-methylpent-2-enoic acid
CID 23234140
3-ethylidene-5-hydroxyhexane-2,4-dione
CID 88902854
bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-3-chlorobut-2-enoic acid;gallane
CID 173230251

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-3-methyl-4-oxohex-2-enoic acid?
The IUPAC name of 5-hydroxy-3-methyl-4-oxohex-2-enoic acid (CID 174812078) is 5-hydroxy-3-methyl-4-oxohex-2-enoic acid.
What is the SMILES notation for 5-hydroxy-3-methyl-4-oxohex-2-enoic acid?
The canonical SMILES for 5-hydroxy-3-methyl-4-oxohex-2-enoic acid is CC(=CC(=O)O)C(=O)C(C)O.
What is the InChIKey of 5-hydroxy-3-methyl-4-oxohex-2-enoic acid?
The InChIKey is UFVRNPMSTAYPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(3-6(9)10)7(11)5(2)8/h3,5,8H,1-2H3,(H,9,10).
What are the key properties of 5-hydroxy-3-methyl-4-oxohex-2-enoic acid?
5-hydroxy-3-methyl-4-oxohex-2-enoic acid has a molecular weight of 158.15 g/mol, XLogP of -0.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-3-methyl-4-oxohex-2-enoic acid is sourced from PubChem (CID 174812078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).