1,1-dimethoxypropan-2-ol

C5H12O3 — CID 554378

IUPAC1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)O
InChIInChI=1S/C5H12O3/c1-4(6)5(7-2)8-3/h4-6H,1-3H3
InChIKeyPRAYXKGWSGUXQK-UHFFFAOYSA-N
MW120.15 g/mol
LogP-0.01
Rot. Bonds3

About 1,1-dimethoxypropan-2-ol

1,1-dimethoxypropan-2-ol (PubChem CID 554378) has the molecular formula C5H12O3 and a molecular weight of 120.15 g/mol. Its IUPAC name is 1,1-dimethoxypropan-2-ol.

Molecular Properties

Compound Name1,1-dimethoxypropan-2-ol
PubChem CID554378
Molecular FormulaC5H12O3
Molecular Weight120.15 g/mol
Exact Mass120.08
IUPAC Name1,1-dimethoxypropan-2-ol
SMILESCOC(OC)C(C)O
InChIInChI=1S/C5H12O3/c1-4(6)5(7-2)8-3/h4-6H,1-3H3
InChIKeyPRAYXKGWSGUXQK-UHFFFAOYSA-N
XLogP-0.01
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500120.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1,1-dimethoxypropan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethoxypropan-2-ol?
The IUPAC name of 1,1-dimethoxypropan-2-ol (CID 554378) is 1,1-dimethoxypropan-2-ol.
What is the SMILES notation for 1,1-dimethoxypropan-2-ol?
The canonical SMILES for 1,1-dimethoxypropan-2-ol is COC(OC)C(C)O.
What is the InChIKey of 1,1-dimethoxypropan-2-ol?
The InChIKey is PRAYXKGWSGUXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12O3/c1-4(6)5(7-2)8-3/h4-6H,1-3H3.
What are the key properties of 1,1-dimethoxypropan-2-ol?
1,1-dimethoxypropan-2-ol has a molecular weight of 120.15 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethoxypropan-2-ol is sourced from PubChem (CID 554378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).