1,3-dimethoxy-3-methylbutane-1,4-diol

C7H16O4 — CID 89057720

IUPAC1,3-dimethoxy-3-methylbutane-1,4-diol
SMILESCOC(O)CC(C)(CO)OC
InChIInChI=1S/C7H16O4/c1-7(5-8,11-3)4-6(9)10-2/h6,8-9H,4-5H2,1-3H3
InChIKeyZBJCGFYLRZTLEE-UHFFFAOYSA-N
MW164.20 g/mol
LogP-0.26
Rot. Bonds5

About 1,3-dimethoxy-3-methylbutane-1,4-diol

1,3-dimethoxy-3-methylbutane-1,4-diol (PubChem CID 89057720) has the molecular formula C7H16O4 and a molecular weight of 164.20 g/mol. Its IUPAC name is 1,3-dimethoxy-3-methylbutane-1,4-diol.

Molecular Properties

Compound Name1,3-dimethoxy-3-methylbutane-1,4-diol
PubChem CID89057720
Molecular FormulaC7H16O4
Molecular Weight164.20 g/mol
Exact Mass164.10
IUPAC Name1,3-dimethoxy-3-methylbutane-1,4-diol
SMILESCOC(O)CC(C)(CO)OC
InChIInChI=1S/C7H16O4/c1-7(5-8,11-3)4-6(9)10-2/h6,8-9H,4-5H2,1-3H3
InChIKeyZBJCGFYLRZTLEE-UHFFFAOYSA-N
XLogP-0.26
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.20
LogP ≤ 5-0.26
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 1,3-dimethoxy-3-methylbutane-1,4-diol?
The IUPAC name of 1,3-dimethoxy-3-methylbutane-1,4-diol (CID 89057720) is 1,3-dimethoxy-3-methylbutane-1,4-diol.
What is the SMILES notation for 1,3-dimethoxy-3-methylbutane-1,4-diol?
The canonical SMILES for 1,3-dimethoxy-3-methylbutane-1,4-diol is COC(O)CC(C)(CO)OC.
What is the InChIKey of 1,3-dimethoxy-3-methylbutane-1,4-diol?
The InChIKey is ZBJCGFYLRZTLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16O4/c1-7(5-8,11-3)4-6(9)10-2/h6,8-9H,4-5H2,1-3H3.
What are the key properties of 1,3-dimethoxy-3-methylbutane-1,4-diol?
1,3-dimethoxy-3-methylbutane-1,4-diol has a molecular weight of 164.20 g/mol, XLogP of -0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-3-methylbutane-1,4-diol is sourced from PubChem (CID 89057720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).