butane-1,3-diol

C4H10O2 — CID 7896

IUPACbutane-1,3-diol
SMILESCC(O)CCO
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyPUPZLCDOIYMWBV-UHFFFAOYSA-N
MW90.12 g/mol
LogP-0.25
Rot. Bonds2

About butane-1,3-diol

butane-1,3-diol (PubChem CID 7896) has the molecular formula C4H10O2 and a molecular weight of 90.12 g/mol. Its IUPAC name is butane-1,3-diol.

Molecular Properties

Compound Namebutane-1,3-diol
PubChem CID7896
Molecular FormulaC4H10O2
Molecular Weight90.12 g/mol
Exact Mass90.07
IUPAC Namebutane-1,3-diol
SMILESCC(O)CCO
InChIInChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3
InChIKeyPUPZLCDOIYMWBV-UHFFFAOYSA-N
XLogP-0.25
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50090.12
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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 7896) 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.
What is the InChIKey of butane-1,3-diol?
The InChIKey is PUPZLCDOIYMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3.
What are the key properties of butane-1,3-diol?
butane-1,3-diol has a molecular weight of 90.12 g/mol, XLogP of -0.25, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,3-diol is sourced from PubChem (CID 7896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).