2,2-dimethoxybutan-1-ol

C6H14O3 — CID 23464112

IUPAC2,2-dimethoxybutan-1-ol
SMILESCCC(CO)(OC)OC
InChIInChI=1S/C6H14O3/c1-4-6(5-7,8-2)9-3/h7H,4-5H2,1-3H3
InChIKeyZDKJKTDJMGSIRK-UHFFFAOYSA-N
MW134.18 g/mol
LogP0.38
Rot. Bonds4

About 2,2-dimethoxybutan-1-ol

2,2-dimethoxybutan-1-ol (PubChem CID 23464112) has the molecular formula C6H14O3 and a molecular weight of 134.18 g/mol. Its IUPAC name is 2,2-dimethoxybutan-1-ol.

Molecular Properties

Compound Name2,2-dimethoxybutan-1-ol
PubChem CID23464112
Molecular FormulaC6H14O3
Molecular Weight134.18 g/mol
Exact Mass134.09
IUPAC Name2,2-dimethoxybutan-1-ol
SMILESCCC(CO)(OC)OC
InChIInChI=1S/C6H14O3/c1-4-6(5-7,8-2)9-3/h7H,4-5H2,1-3H3
InChIKeyZDKJKTDJMGSIRK-UHFFFAOYSA-N
XLogP0.38
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.18
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxybutan-1-ol?
The IUPAC name of 2,2-dimethoxybutan-1-ol (CID 23464112) is 2,2-dimethoxybutan-1-ol.
What is the SMILES notation for 2,2-dimethoxybutan-1-ol?
The canonical SMILES for 2,2-dimethoxybutan-1-ol is CCC(CO)(OC)OC.
What is the InChIKey of 2,2-dimethoxybutan-1-ol?
The InChIKey is ZDKJKTDJMGSIRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-4-6(5-7,8-2)9-3/h7H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethoxybutan-1-ol?
2,2-dimethoxybutan-1-ol has a molecular weight of 134.18 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxybutan-1-ol is sourced from PubChem (CID 23464112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).