butane-1,1-diol;butane-1,2,3,4-tetrol

C8H20O6 — CID 175408326

IUPACbutane-1,1-diol;butane-1,2,3,4-tetrol
SMILESCCCC(O)O.OCC(O)C(O)CO
InChIInChI=1S/C4H10O4.C4H10O2/c5-1-3(7)4(8)2-6;1-2-3-4(5)6/h3-8H,1-2H2;4-6H,2-3H2,1H3
InChIKeyRTYPVYJFMFPLHM-UHFFFAOYSA-N
MW212.24 g/mol
LogP-2.21
Rot. Bonds5

About butane-1,1-diol;butane-1,2,3,4-tetrol

butane-1,1-diol;butane-1,2,3,4-tetrol (PubChem CID 175408326) has the molecular formula C8H20O6 and a molecular weight of 212.24 g/mol. Its IUPAC name is butane-1,1-diol;butane-1,2,3,4-tetrol.

Molecular Properties

Compound Namebutane-1,1-diol;butane-1,2,3,4-tetrol
PubChem CID175408326
Molecular FormulaC8H20O6
Molecular Weight212.24 g/mol
Exact Mass212.13
IUPAC Namebutane-1,1-diol;butane-1,2,3,4-tetrol
SMILESCCCC(O)O.OCC(O)C(O)CO
InChIInChI=1S/C4H10O4.C4H10O2/c5-1-3(7)4(8)2-6;1-2-3-4(5)6/h3-8H,1-2H2;4-6H,2-3H2,1H3
InChIKeyRTYPVYJFMFPLHM-UHFFFAOYSA-N
XLogP-2.21
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500212.24
LogP ≤ 5-2.21
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

butane-1,1-diol;hydrate
CID 87459661
bis(butane-1,1-diol);dihydrochloride
CID 173010024
butane;butane-1,2,3,4-tetrol
CID 155273073
butane;butane-1,1-diol
CID 87427051
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;carbonic acid
CID 88634618
butane-1,1-diol;ethoxyethane;propane-1,2,3-triol
CID 87275832
butane-1,1-diol;2-pentylpropane-1,3-diol
CID 174384573
(2R,3R)-3-chlorohexane-1,2-diol
CID 13429724
3-fluorohexane-1,2-diol
CID 14685331
(2S,3S)-pentane-1,2,3-triol
CID 11636797

Frequently Asked Questions

What is the IUPAC name of butane-1,1-diol;butane-1,2,3,4-tetrol?
The IUPAC name of butane-1,1-diol;butane-1,2,3,4-tetrol (CID 175408326) is butane-1,1-diol;butane-1,2,3,4-tetrol.
What is the SMILES notation for butane-1,1-diol;butane-1,2,3,4-tetrol?
The canonical SMILES for butane-1,1-diol;butane-1,2,3,4-tetrol is CCCC(O)O.OCC(O)C(O)CO.
What is the InChIKey of butane-1,1-diol;butane-1,2,3,4-tetrol?
The InChIKey is RTYPVYJFMFPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O4.C4H10O2/c5-1-3(7)4(8)2-6;1-2-3-4(5)6/h3-8H,1-2H2;4-6H,2-3H2,1H3.
What are the key properties of butane-1,1-diol;butane-1,2,3,4-tetrol?
butane-1,1-diol;butane-1,2,3,4-tetrol has a molecular weight of 212.24 g/mol, XLogP of -2.21, 5 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,1-diol;butane-1,2,3,4-tetrol is sourced from PubChem (CID 175408326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).