2-methylbutane-1,4-diol

C5H12O2 — CID 18053

IUPAC2-methylbutane-1,4-diol
SMILESCC(CO)CCO
InChIInChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3
InChIKeyMWCBGWLCXSUTHK-UHFFFAOYSA-N
MW104.15 g/mol
LogP-0.00
Rot. Bonds3

About 2-methylbutane-1,4-diol

2-methylbutane-1,4-diol (PubChem CID 18053) has the molecular formula C5H12O2 and a molecular weight of 104.15 g/mol. Its IUPAC name is 2-methylbutane-1,4-diol.

Molecular Properties

Compound Name2-methylbutane-1,4-diol
PubChem CID18053
Molecular FormulaC5H12O2
Molecular Weight104.15 g/mol
Exact Mass104.08
IUPAC Name2-methylbutane-1,4-diol
SMILESCC(CO)CCO
InChIInChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3
InChIKeyMWCBGWLCXSUTHK-UHFFFAOYSA-N
XLogP-0.00
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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-1,4-diol?
The IUPAC name of 2-methylbutane-1,4-diol (CID 18053) is 2-methylbutane-1,4-diol.
What is the SMILES notation for 2-methylbutane-1,4-diol?
The canonical SMILES for 2-methylbutane-1,4-diol is CC(CO)CCO.
What is the InChIKey of 2-methylbutane-1,4-diol?
The InChIKey is MWCBGWLCXSUTHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O2/c1-5(4-7)2-3-6/h5-7H,2-4H2,1H3.
What are the key properties of 2-methylbutane-1,4-diol?
2-methylbutane-1,4-diol has a molecular weight of 104.15 g/mol, XLogP of -0.00, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutane-1,4-diol is sourced from PubChem (CID 18053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).