hexane-1,2-diol;2-methylprop-2-enoic acid

C10H20O4 — CID 126599636

IUPAChexane-1,2-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCC(O)CO
InChIInChI=1S/C6H14O2.C4H6O2/c1-2-3-4-6(8)5-7;1-3(2)4(5)6/h6-8H,2-5H2,1H3;1H2,2H3,(H,5,6)
InChIKeyYTHLHXLMDHUFPR-UHFFFAOYSA-N
MW204.27 g/mol
LogP1.18
Rot. Bonds5

About hexane-1,2-diol;2-methylprop-2-enoic acid

hexane-1,2-diol;2-methylprop-2-enoic acid (PubChem CID 126599636) has the molecular formula C10H20O4 and a molecular weight of 204.27 g/mol. Its IUPAC name is hexane-1,2-diol;2-methylprop-2-enoic acid.

Molecular Properties

Compound Namehexane-1,2-diol;2-methylprop-2-enoic acid
PubChem CID126599636
Molecular FormulaC10H20O4
Molecular Weight204.27 g/mol
Exact Mass204.14
IUPAC Namehexane-1,2-diol;2-methylprop-2-enoic acid
SMILESC=C(C)C(=O)O.CCCCC(O)CO
InChIInChI=1S/C6H14O2.C4H6O2/c1-2-3-4-6(8)5-7;1-3(2)4(5)6/h6-8H,2-5H2,1H3;1H2,2H3,(H,5,6)
InChIKeyYTHLHXLMDHUFPR-UHFFFAOYSA-N
XLogP1.18
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.27
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze hexane-1,2-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

Related Compounds

bis(2-methylprop-2-enoic acid);pentane-1,1-diol
CID 87132551
acetic acid;octane-1,2-diol
CID 71443933
carbonic acid;octane-1,2-diol
CID 87196944
acetic acid;nonan-5-ol
CID 53445479
ethane-1,2-diol;hexane-1,1-diol;bis(2-methylprop-2-enoic acid)
CID 173263154
sodium;butanoate;dodecan-1-ol;2-methylprop-2-enoic acid;propane-1,2,3-triol
CID 174770710
bis(2-methylprop-2-enoic acid);nonadecane-1,1-diol
CID 175364016
bis(2,3-dihydroxybutanedioic acid);heptane-1,2-diol
CID 162195278
2-methylprop-2-enoic acid;octacosane
CID 158715869
2-methylprop-2-enoic acid;phosphoric acid;propane-1,2,3-triol
CID 122512063
3-chloropropane-1,2-diol;bis(2-methylprop-2-enoic acid)
CID 71431738
butanedioic acid;bis(2-methylprop-2-enoic acid);propane-1,2,3-triol
CID 162197824

Frequently Asked Questions

What is the IUPAC name of hexane-1,2-diol;2-methylprop-2-enoic acid?
The IUPAC name of hexane-1,2-diol;2-methylprop-2-enoic acid (CID 126599636) is hexane-1,2-diol;2-methylprop-2-enoic acid.
What is the SMILES notation for hexane-1,2-diol;2-methylprop-2-enoic acid?
The canonical SMILES for hexane-1,2-diol;2-methylprop-2-enoic acid is C=C(C)C(=O)O.CCCCC(O)CO.
What is the InChIKey of hexane-1,2-diol;2-methylprop-2-enoic acid?
The InChIKey is YTHLHXLMDHUFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O2.C4H6O2/c1-2-3-4-6(8)5-7;1-3(2)4(5)6/h6-8H,2-5H2,1H3;1H2,2H3,(H,5,6).
What are the key properties of hexane-1,2-diol;2-methylprop-2-enoic acid?
hexane-1,2-diol;2-methylprop-2-enoic acid has a molecular weight of 204.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,2-diol;2-methylprop-2-enoic acid is sourced from PubChem (CID 126599636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).