butane;butane-1,1-diol

C8H20O2 — CID 87427051

IUPACbutane;butane-1,1-diol
SMILESCCCC.CCCC(O)O
InChIInChI=1S/C4H10O2.C4H10/c1-2-3-4(5)6;1-3-4-2/h4-6H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyQGCZWFQNEUYXND-UHFFFAOYSA-N
MW148.25 g/mol
LogP1.90
Rot. Bonds3

About butane;butane-1,1-diol

butane;butane-1,1-diol (PubChem CID 87427051) has the molecular formula C8H20O2 and a molecular weight of 148.25 g/mol. Its IUPAC name is butane;butane-1,1-diol.

Molecular Properties

Compound Namebutane;butane-1,1-diol
PubChem CID87427051
Molecular FormulaC8H20O2
Molecular Weight148.25 g/mol
Exact Mass148.15
IUPAC Namebutane;butane-1,1-diol
SMILESCCCC.CCCC(O)O
InChIInChI=1S/C4H10O2.C4H10/c1-2-3-4(5)6;1-3-4-2/h4-6H,2-3H2,1H3;3-4H2,1-2H3
InChIKeyQGCZWFQNEUYXND-UHFFFAOYSA-N
XLogP1.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.25
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze butane;butane-1,1-diol 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(butane-1,1-diol);dihydrochloride
CID 173010024
butane-1,1-diol;hydrate
CID 87459661
tetrakis(butane-1,1-diol);titanium;dihydrate
CID 168793685
butane-1,1-diol;oxotin
CID 175410549
butane-1,1-diol;carbonic acid
CID 88634618
bis(butane-1,1-diol);oxalic acid
CID 158734382
butane-1,1-diol;butane-1,2,3,4-tetrol
CID 175408326
CID 175979534
CID 175979534
butane-1,1-diol;2-methyl-2-[(2-methylpropan-2-yl)oxy]propane
CID 174889457
butane-1,1-diol;2-(2-hydroxyethoxy)ethanol
CID 87212260
butane-1,1-diol;octan-1-ol
CID 174828362
CID 172720711
CID 172720711

Frequently Asked Questions

What is the IUPAC name of butane;butane-1,1-diol?
The IUPAC name of butane;butane-1,1-diol (CID 87427051) is butane;butane-1,1-diol.
What is the SMILES notation for butane;butane-1,1-diol?
The canonical SMILES for butane;butane-1,1-diol is CCCC.CCCC(O)O.
What is the InChIKey of butane;butane-1,1-diol?
The InChIKey is QGCZWFQNEUYXND-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2.C4H10/c1-2-3-4(5)6;1-3-4-2/h4-6H,2-3H2,1H3;3-4H2,1-2H3.
What are the key properties of butane;butane-1,1-diol?
butane;butane-1,1-diol has a molecular weight of 148.25 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane;butane-1,1-diol is sourced from PubChem (CID 87427051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).