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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Related Compounds

butane-1,3-diol;ethanol
CID 88835658
butane-1,3-diol;butane-1,4-diol
CID 18381145
butane-1,3-diol;[4-(hydroxymethyl)cyclohexyl]methanol
CID 174804124
butane-1,3-diol;3-prop-2-enoxyprop-1-ene
CID 22165027
ethane;hexane-2,5-diol
CID 143963822
butane-1,3-diol;4-methoxybutan-1-ol
CID 87928957
3,7,11,15,18,22,26-heptamethylhentriacontane-1,30-diol
CID 163028107
(3S,25S)-hexacosane-1,3,25-triol
CID 163073285
(10S)-undecane-1,10-diol
CID 129382222
henicosane-1,20-diol
CID 86247204
hexadecane-1,15-diol
CID 53400630
hexane-1,5-diol;propane-1,3-diol
CID 139532508

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).