2-butylpropane-1,3-diol

C7H16O2 — CID 2795259

IUPAC2-butylpropane-1,3-diol
SMILESCCCCC(CO)CO
InChIInChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
InChIKeySIMYRXPCIUXDGR-UHFFFAOYSA-N
MW132.20 g/mol
LogP0.78
Rot. Bonds5

About 2-butylpropane-1,3-diol

2-butylpropane-1,3-diol (PubChem CID 2795259) has the molecular formula C7H16O2 and a molecular weight of 132.20 g/mol. Its IUPAC name is 2-butylpropane-1,3-diol.

Molecular Properties

Compound Name2-butylpropane-1,3-diol
PubChem CID2795259
Molecular FormulaC7H16O2
Molecular Weight132.20 g/mol
Exact Mass132.12
IUPAC Name2-butylpropane-1,3-diol
SMILESCCCCC(CO)CO
InChIInChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3
InChIKeySIMYRXPCIUXDGR-UHFFFAOYSA-N
XLogP0.78
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.20
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-butylpropane-1,3-diol?
The IUPAC name of 2-butylpropane-1,3-diol (CID 2795259) is 2-butylpropane-1,3-diol.
What is the SMILES notation for 2-butylpropane-1,3-diol?
The canonical SMILES for 2-butylpropane-1,3-diol is CCCCC(CO)CO.
What is the InChIKey of 2-butylpropane-1,3-diol?
The InChIKey is SIMYRXPCIUXDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O2/c1-2-3-4-7(5-8)6-9/h7-9H,2-6H2,1H3.
What are the key properties of 2-butylpropane-1,3-diol?
2-butylpropane-1,3-diol has a molecular weight of 132.20 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylpropane-1,3-diol is sourced from PubChem (CID 2795259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).