butane-1,1,2,3,4,4-hexol

C4H10O6 — CID 5238182

IUPACbutane-1,1,2,3,4,4-hexol
SMILESOC(O)C(O)C(O)C(O)O
InChIInChI=1S/C4H10O6/c5-1(3(7)8)2(6)4(9)10/h1-10H
InChIKeyCJIKPNIRKCLUAL-UHFFFAOYSA-N
MW154.12 g/mol
LogP-3.67
Rot. Bonds3

About butane-1,1,2,3,4,4-hexol

butane-1,1,2,3,4,4-hexol (PubChem CID 5238182) has the molecular formula C4H10O6 and a molecular weight of 154.12 g/mol. Its IUPAC name is butane-1,1,2,3,4,4-hexol.

Molecular Properties

Compound Namebutane-1,1,2,3,4,4-hexol
PubChem CID5238182
Molecular FormulaC4H10O6
Molecular Weight154.12 g/mol
Exact Mass154.05
IUPAC Namebutane-1,1,2,3,4,4-hexol
SMILESOC(O)C(O)C(O)C(O)O
InChIInChI=1S/C4H10O6/c5-1(3(7)8)2(6)4(9)10/h1-10H
InChIKeyCJIKPNIRKCLUAL-UHFFFAOYSA-N
XLogP-3.67
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500154.12
LogP ≤ 5-3.67
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

hexakis(ethane-1,1,2,2-tetrol);ruthenium;tetrahydrate
CID 58875440
carbanylium;copper;ethane-1,1,2,2-tetrol
CID 58811114
dizinc;carbanide;ethane-1,1,2,2-tetrol
CID 59911813
hexane-1,1,2,3,4,5,6-heptol
CID 20721397
(2R,3S,4S)-6-methylheptane-1,1,2,3,4-pentol
CID 59876270
CID 6396229
CID 6396229
3-(hydroxyamino)propane-1,1,2,3-tetrol
CID 126544770
3-aminobutane-1,1,2-triol
CID 87504265
hexane-1,1,2,3,4,5,5,6-octol
CID 88626962
4-phosphanylbutane-1,1,2,3-tetrol
CID 19877723
3-(methylamino)butane-1,1,2-triol
CID 174689462
(2R,3S,4S,5R)-2,3,4,5-tetrahydroxyhexanedioic acid
CID 6857450

Frequently Asked Questions

What is the IUPAC name of butane-1,1,2,3,4,4-hexol?
The IUPAC name of butane-1,1,2,3,4,4-hexol (CID 5238182) is butane-1,1,2,3,4,4-hexol.
What is the SMILES notation for butane-1,1,2,3,4,4-hexol?
The canonical SMILES for butane-1,1,2,3,4,4-hexol is OC(O)C(O)C(O)C(O)O.
What is the InChIKey of butane-1,1,2,3,4,4-hexol?
The InChIKey is CJIKPNIRKCLUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O6/c5-1(3(7)8)2(6)4(9)10/h1-10H.
What are the key properties of butane-1,1,2,3,4,4-hexol?
butane-1,1,2,3,4,4-hexol has a molecular weight of 154.12 g/mol, XLogP of -3.67, 3 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1,2,3,4,4-hexol is sourced from PubChem (CID 5238182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).