butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol

C13H32O9 — CID 159826635

IUPACbutane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
SMILESCC(CO)C(O)CO.CC(CO)CO.OCC(O)C(O)CO
InChIInChI=1S/C5H12O3.C4H10O4.C4H10O2/c1-4(2-6)5(8)3-7;5-1-3(7)4(8)2-6;1-4(2-5)3-6/h4-8H,2-3H2,1H3;3-8H,1-2H2;4-6H,2-3H2,1H3
InChIKeyNMXODUMEQFNADE-UHFFFAOYSA-N
MW332.39 g/mol
LogP-3.73
Rot. Bonds8

About butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol

butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol (PubChem CID 159826635) has the molecular formula C13H32O9 and a molecular weight of 332.39 g/mol. Its IUPAC name is butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol.

Molecular Properties

Compound Namebutane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
PubChem CID159826635
Molecular FormulaC13H32O9
Molecular Weight332.39 g/mol
Exact Mass332.20
IUPAC Namebutane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol
SMILESCC(CO)C(O)CO.CC(CO)CO.OCC(O)C(O)CO
InChIInChI=1S/C5H12O3.C4H10O4.C4H10O2/c1-4(2-6)5(8)3-7;5-1-3(7)4(8)2-6;1-4(2-5)3-6/h4-8H,2-3H2,1H3;3-8H,1-2H2;4-6H,2-3H2,1H3
InChIKeyNMXODUMEQFNADE-UHFFFAOYSA-N
XLogP-3.73
TPSA182.07 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.39
LogP ≤ 5-3.73
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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Related Compounds

(2S,3S)-3-methylbutane-1,2,4-triol
CID 10877097
ethane;2-methylpropane-1,3-diol
CID 87127502
3,4-dimethylpentane-1,2,5-triol
CID 91805402
(2R)-2-methylhex-5-ene-1,3-diol
CID 130652300
bis((2R,3R)-butane-1,2,3,4-tetrol);1-sulfanylethanol
CID 161456248
(2R,3S)-4-bromo-2-methylbutane-1,3-diol
CID 132937045
3,5-dimethylhexane-1,2,4,6-tetrol
CID 14758507
(2R,3R)-butane-1,2,3-triol
CID 6398419
butane;butane-1,2,3,4-tetrol
CID 155273073
(2S,3S)-3-methylhept-6-ene-1,2-diol
CID 102243304
(2R,3S)-2-methyl-4-phosphanyloxybutane-1,3-diol
CID 89333114
(2R,3R)-4-sulfanylbutane-1,2,3-triol
CID 20617781

Frequently Asked Questions

What is the IUPAC name of butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol?
The IUPAC name of butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol (CID 159826635) is butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol.
What is the SMILES notation for butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol?
The canonical SMILES for butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol is CC(CO)C(O)CO.CC(CO)CO.OCC(O)C(O)CO.
What is the InChIKey of butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol?
The InChIKey is NMXODUMEQFNADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3.C4H10O4.C4H10O2/c1-4(2-6)5(8)3-7;5-1-3(7)4(8)2-6;1-4(2-5)3-6/h4-8H,2-3H2,1H3;3-8H,1-2H2;4-6H,2-3H2,1H3.
What are the key properties of butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol?
butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol has a molecular weight of 332.39 g/mol, XLogP of -3.73, 8 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,3,4-tetrol;3-methylbutane-1,2,4-triol;2-methylpropane-1,3-diol is sourced from PubChem (CID 159826635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).