Isobutanol

C4H10O — CID 6560

IUPAC2-methylpropan-1-ol
SMILESCC(C)CO
InChIInChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKeyZXEKIIBDNHEJCQ-UHFFFAOYSA-N
MW74.12 g/mol
LogP0.80
Rot. Bonds1

About Isobutanol

Isobutanol (PubChem CID 6560) has the molecular formula C4H10O and a molecular weight of 74.12 g/mol. Its IUPAC name is 2-methylpropan-1-ol.

Molecular Properties

Compound NameIsobutanol
PubChem CID6560
Molecular FormulaC4H10O
Molecular Weight74.12 g/mol
Exact Mass74.07
IUPAC Name2-methylpropan-1-ol
SMILESCC(C)CO
InChIInChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3
InChIKeyZXEKIIBDNHEJCQ-UHFFFAOYSA-N
XLogP0.80
TPSA20.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms5
Complexity17

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50074.12
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-Butanol
CID 263
1-Propanol
CID 1031
2-Methyl-1-butanol
CID 8723
Isoamyl Alcohol
CID 31260
Methylpropanediol
CID 75103
3-Methyl-2-butanol
CID 11732
Neopentyl alcohol
CID 6404
(S)-2-methyl-1-butanol
CID 2723602
Trimethylolmethane
CID 78432
2,3-Dimethylbutan-1-ol
CID 29656
2-Methyl-1-butanol, (+)-
CID 637572
(2S)-3-methylbutan-2-ol
CID 6999784

Frequently Asked Questions

What is the IUPAC name of Isobutanol?
The IUPAC name of Isobutanol (CID 6560) is 2-methylpropan-1-ol.
What is the SMILES notation for Isobutanol?
The canonical SMILES for Isobutanol is CC(C)CO.
What is the InChIKey of Isobutanol?
The InChIKey is ZXEKIIBDNHEJCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3.
What are the key properties of Isobutanol?
Isobutanol has a molecular weight of 74.12 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for Isobutanol is sourced from PubChem (CID 6560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).