2-(3,3-dimethoxypropyl)propane-1,3-diol

C8H18O4 — CID 19350817

IUPAC2-(3,3-dimethoxypropyl)propane-1,3-diol
SMILESCOC(CCC(CO)CO)OC
InChIInChI=1S/C8H18O4/c1-11-8(12-2)4-3-7(5-9)6-10/h7-10H,3-6H2,1-2H3
InChIKeyDAEXVTNOWGFBGT-UHFFFAOYSA-N
MW178.23 g/mol
LogP-0.01
Rot. Bonds7

About 2-(3,3-dimethoxypropyl)propane-1,3-diol

2-(3,3-dimethoxypropyl)propane-1,3-diol (PubChem CID 19350817) has the molecular formula C8H18O4 and a molecular weight of 178.23 g/mol. Its IUPAC name is 2-(3,3-dimethoxypropyl)propane-1,3-diol.

Molecular Properties

Compound Name2-(3,3-dimethoxypropyl)propane-1,3-diol
PubChem CID19350817
Molecular FormulaC8H18O4
Molecular Weight178.23 g/mol
Exact Mass178.12
IUPAC Name2-(3,3-dimethoxypropyl)propane-1,3-diol
SMILESCOC(CCC(CO)CO)OC
InChIInChI=1S/C8H18O4/c1-11-8(12-2)4-3-7(5-9)6-10/h7-10H,3-6H2,1-2H3
InChIKeyDAEXVTNOWGFBGT-UHFFFAOYSA-N
XLogP-0.01
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,3-dimethoxypropyl)propane-1,3-diol?
The IUPAC name of 2-(3,3-dimethoxypropyl)propane-1,3-diol (CID 19350817) is 2-(3,3-dimethoxypropyl)propane-1,3-diol.
What is the SMILES notation for 2-(3,3-dimethoxypropyl)propane-1,3-diol?
The canonical SMILES for 2-(3,3-dimethoxypropyl)propane-1,3-diol is COC(CCC(CO)CO)OC.
What is the InChIKey of 2-(3,3-dimethoxypropyl)propane-1,3-diol?
The InChIKey is DAEXVTNOWGFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18O4/c1-11-8(12-2)4-3-7(5-9)6-10/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-(3,3-dimethoxypropyl)propane-1,3-diol?
2-(3,3-dimethoxypropyl)propane-1,3-diol has a molecular weight of 178.23 g/mol, XLogP of -0.01, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethoxypropyl)propane-1,3-diol is sourced from PubChem (CID 19350817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).