2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal

C11H14O5 — CID 22461346

IUPAC2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal
SMILESC=C(C)C(=O)C(O)C(O)(C=O)C(=O)C(=C)C
InChIInChI=1S/C11H14O5/c1-6(2)8(13)10(15)11(16,5-12)9(14)7(3)4/h5,10,15-16H,1,3H2,2,4H3
InChIKeyGYAOIQUQWICZPL-UHFFFAOYSA-N
MW226.23 g/mol
LogP-0.43
Rot. Bonds6

About 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal

2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal (PubChem CID 22461346) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal.

Molecular Properties

Compound Name2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal
PubChem CID22461346
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal
SMILESC=C(C)C(=O)C(O)C(O)(C=O)C(=O)C(=C)C
InChIInChI=1S/C11H14O5/c1-6(2)8(13)10(15)11(16,5-12)9(14)7(3)4/h5,10,15-16H,1,3H2,2,4H3
InChIKeyGYAOIQUQWICZPL-UHFFFAOYSA-N
XLogP-0.43
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hydroxy(oxo)titanium;4-hydroxy-2,4,7-trimethyl-5-(2-methylprop-2-enoyl)octa-1,7-diene-3,6-dione
CID 21249519
4,5,6-trihydroxy-2,8-dimethylnona-1,8-diene-3,7-dione
CID 22245213
2-bromo-4-methyl-3-oxopent-4-enal
CID 173102205
2,2-bis(2-methylprop-2-enoyl)propanedinitrile
CID 57094081
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
2,2,3,3,5-pentamethyl-4-oxohex-5-enoic acid
CID 118670942
1,1,1-trifluoro-3-methylbut-3-en-2-one
CID 15366138
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
2-methyl-4-(5-methyl-4-oxohexa-1,5-dien-3-yl)oxyhexa-1,5-dien-3-one
CID 88747300
4-[hydroxy-[[1-hydroxy-2,4-dimethyl-2-(2-methylprop-2-enoyl)-3-oxopent-4-enyl]tetrasulfanyl]methyl]-2,4,6-trimethylhepta-1,6-diene-3,5-dione
CID 156761493
4-cyclopropyl-2-methylpent-1-en-3-one
CID 115780996
4-hydroxy-2-methylhept-1-en-3-one
CID 103454011

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal?
The IUPAC name of 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal (CID 22461346) is 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal.
What is the SMILES notation for 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal?
The canonical SMILES for 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal is C=C(C)C(=O)C(O)C(O)(C=O)C(=O)C(=C)C.
What is the InChIKey of 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal?
The InChIKey is GYAOIQUQWICZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-6(2)8(13)10(15)11(16,5-12)9(14)7(3)4/h5,10,15-16H,1,3H2,2,4H3.
What are the key properties of 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal?
2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal has a molecular weight of 226.23 g/mol, XLogP of -0.43, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-5-methyl-2-(2-methylprop-2-enoyl)-4-oxohex-5-enal is sourced from PubChem (CID 22461346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).