butane-1,2-diol

C4H10O2 — CID 11429

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

About butane-1,2-diol

butane-1,2-diol (PubChem CID 11429) has the molecular formula C4H10O2 and a molecular weight of 90.12 g/mol. Its IUPAC name is butane-1,2-diol.

Molecular Properties

Compound Namebutane-1,2-diol
PubChem CID11429
Molecular FormulaC4H10O2
Molecular Weight90.12 g/mol
Exact Mass90.07
IUPAC Namebutane-1,2-diol
SMILESCCC(O)CO
InChIInChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
InChIKeyBMRWNKZVCUKKSR-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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Related Compounds

Propylene Glycol
CID 1030
1,3-Butanediol
CID 7896
Erythritol
CID 222285
2,3-Butanediol
CID 262
D-Threitol
CID 169019
2-Methoxy-1-propanol
CID 14846
(S)-propane-1,2-diol
CID 439846
Meso-2,3-Butanediol
CID 220010
1,2-Pentanediol
CID 93000
R-(-)-1,2-Propanediol
CID 259994
1,2,4-Butanetriol
CID 18302
3-Methoxy-1,2-propanediol
CID 92822

Frequently Asked Questions

What is the IUPAC name of butane-1,2-diol?
The IUPAC name of butane-1,2-diol (CID 11429) is butane-1,2-diol.
What is the SMILES notation for butane-1,2-diol?
The canonical SMILES for butane-1,2-diol is CCC(O)CO.
What is the InChIKey of butane-1,2-diol?
The InChIKey is BMRWNKZVCUKKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3.
What are the key properties of butane-1,2-diol?
butane-1,2-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-1,2-diol is sourced from PubChem (CID 11429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).