butane-1,3-diol

C12H30O6 — CID 159666523

IUPACbutane-1,3-diol
SMILESCC(O)CCO.CC(O)CCO.CC(O)CCO
InChIInChI=1S/3C4H10O2/c3*1-4(6)2-3-5/h3*4-6H,2-3H2,1H3
InChIKeyMTLYQGLRUSYQER-UHFFFAOYSA-N
MW270.37 g/mol
LogP-0.75
Rot. Bonds6

About butane-1,3-diol

butane-1,3-diol (PubChem CID 159666523) has the molecular formula C12H30O6 and a molecular weight of 270.37 g/mol. Its IUPAC name is butane-1,3-diol.

Molecular Properties

Compound Namebutane-1,3-diol
PubChem CID159666523
Molecular FormulaC12H30O6
Molecular Weight270.37 g/mol
Exact Mass270.20
IUPAC Namebutane-1,3-diol
SMILESCC(O)CCO.CC(O)CCO.CC(O)CCO
InChIInChI=1S/3C4H10O2/c3*1-4(6)2-3-5/h3*4-6H,2-3H2,1H3
InChIKeyMTLYQGLRUSYQER-UHFFFAOYSA-N
XLogP-0.75
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.37
LogP ≤ 5-0.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butane-1,3-diol?
The IUPAC name of butane-1,3-diol (CID 159666523) is butane-1,3-diol.
What is the SMILES notation for butane-1,3-diol?
The canonical SMILES for butane-1,3-diol is CC(O)CCO.CC(O)CCO.CC(O)CCO.
What is the InChIKey of butane-1,3-diol?
The InChIKey is MTLYQGLRUSYQER-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H10O2/c3*1-4(6)2-3-5/h3*4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol?
butane-1,3-diol has a molecular weight of 270.37 g/mol, XLogP of -0.75, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol is sourced from PubChem (CID 159666523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).