2-methylbutane-1,3-diol

C5H12O2 — CID 12698

IUPAC2-methylbutane-1,3-diol
SMILESCC(O)C(C)CO
InChIInChI=1S/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
InChIKeyGNBPEYCZELNJMS-UHFFFAOYSA-N
MW104.15 g/mol
LogP-0.00
Rot. Bonds2

About 2-methylbutane-1,3-diol

2-methylbutane-1,3-diol (PubChem CID 12698) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2-methylbutane-1,3-diol.

Molecular Properties

Compound Name2-methylbutane-1,3-diol
PubChem CID12698
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name2-methylbutane-1,3-diol
SMILESCC(O)C(C)CO
InChIInChI=1S/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3
InChIKeyGNBPEYCZELNJMS-UHFFFAOYSA-N
XLogP-0.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.15
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutane-1,3-diol?
The IUPAC name of 2-methylbutane-1,3-diol (CID 12698) is 2-methylbutane-1,3-diol.
What is the SMILES notation for 2-methylbutane-1,3-diol?
The canonical SMILES for 2-methylbutane-1,3-diol is CC(O)C(C)CO.
What is the InChIKey of 2-methylbutane-1,3-diol?
The InChIKey is GNBPEYCZELNJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-4(3-6)5(2)7/h4-7H,3H2,1-2H3.
What are the key properties of 2-methylbutane-1,3-diol?
2-methylbutane-1,3-diol has a molecular weight of 104.15 g/mol, XLogP of -0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,3-diol is sourced from PubChem (CID 12698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).