4,4-dimethoxybutan-2-ol

C6H14O3 — CID 3016088

IUPAC4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)O)OC
InChIInChI=1S/C6H14O3/c1-5(7)4-6(8-2)9-3/h5-7H,4H2,1-3H3
InChIKeyQBOIGWDDFIREJQ-UHFFFAOYSA-N
MW134.17 g/mol
LogP0.38
Rot. Bonds4

About 4,4-dimethoxybutan-2-ol

4,4-dimethoxybutan-2-ol (PubChem CID 3016088) has the molecular formula C6H14O3 and a molecular weight of 134.17 g/mol. Its IUPAC name is 4,4-dimethoxybutan-2-ol.

Molecular Properties

Compound Name4,4-dimethoxybutan-2-ol
PubChem CID3016088
Molecular FormulaC6H14O3
Molecular Weight134.17 g/mol
Exact Mass134.09
IUPAC Name4,4-dimethoxybutan-2-ol
SMILESCOC(CC(C)O)OC
InChIInChI=1S/C6H14O3/c1-5(7)4-6(8-2)9-3/h5-7H,4H2,1-3H3
InChIKeyQBOIGWDDFIREJQ-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 ≤ 500134.17
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 4,4-dimethoxybutan-2-ol?
The IUPAC name of 4,4-dimethoxybutan-2-ol (CID 3016088) is 4,4-dimethoxybutan-2-ol.
What is the SMILES notation for 4,4-dimethoxybutan-2-ol?
The canonical SMILES for 4,4-dimethoxybutan-2-ol is COC(CC(C)O)OC.
What is the InChIKey of 4,4-dimethoxybutan-2-ol?
The InChIKey is QBOIGWDDFIREJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O3/c1-5(7)4-6(8-2)9-3/h5-7H,4H2,1-3H3.
What are the key properties of 4,4-dimethoxybutan-2-ol?
4,4-dimethoxybutan-2-ol has a molecular weight of 134.17 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 4,4-dimethoxybutan-2-ol is sourced from PubChem (CID 3016088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).