2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid

C12H24O4 — CID 174424376

IUPAC2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)C(C)C(C)(C)O
InChIInChI=1S/C8H18O2.C4H6O2/c1-5-7(9)6(2)8(3,4)10;1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;1H2,2H3,(H,5,6)
InChIKeyXLRMJPHLNGXFSD-UHFFFAOYSA-N
MW232.32 g/mol
LogP1.81
Rot. Bonds4

About 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid

2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid (PubChem CID 174424376) has the molecular formula C12H24O4 and a molecular weight of 232.32 g/mol. Its IUPAC name is 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Name2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
PubChem CID174424376
Molecular FormulaC12H24O4
Molecular Weight232.32 g/mol
Exact Mass232.17
IUPAC Name2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCC(O)C(C)C(C)(C)O
InChIInChI=1S/C8H18O2.C4H6O2/c1-5-7(9)6(2)8(3,4)10;1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;1H2,2H3,(H,5,6)
InChIKeyXLRMJPHLNGXFSD-UHFFFAOYSA-N
XLogP1.81
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.32
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid?
The IUPAC name of 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid (CID 174424376) is 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid?
The canonical SMILES for 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCC(O)C(C)C(C)(C)O.
What is the InChIKey of 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid?
The InChIKey is XLRMJPHLNGXFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O2.C4H6O2/c1-5-7(9)6(2)8(3,4)10;1-3(2)4(5)6/h6-7,9-10H,5H2,1-4H3;1H2,2H3,(H,5,6).
What are the key properties of 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid?
2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid has a molecular weight of 232.32 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylhexane-2,4-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 174424376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).