1,4-dimethoxybutane-1,4-diol

C6H14O4 — CID 73322637

IUPAC1,4-dimethoxybutane-1,4-diol
SMILESCOC(O)CCC(O)OC
InChIInChI=1S/C6H14O4/c1-9-5(7)3-4-6(8)10-2/h5-8H,3-4H2,1-2H3
InChIKeyLHQJULZWYWVEQW-UHFFFAOYSA-N
MW150.17 g/mol
LogP-0.30
Rot. Bonds5

About 1,4-dimethoxybutane-1,4-diol

1,4-dimethoxybutane-1,4-diol (PubChem CID 73322637) has the molecular formula C6H14O4 and a molecular weight of 150.17 g/mol. Its IUPAC name is 1,4-dimethoxybutane-1,4-diol.

Molecular Properties

Compound Name1,4-dimethoxybutane-1,4-diol
PubChem CID73322637
Molecular FormulaC6H14O4
Molecular Weight150.17 g/mol
Exact Mass150.09
IUPAC Name1,4-dimethoxybutane-1,4-diol
SMILESCOC(O)CCC(O)OC
InChIInChI=1S/C6H14O4/c1-9-5(7)3-4-6(8)10-2/h5-8H,3-4H2,1-2H3
InChIKeyLHQJULZWYWVEQW-UHFFFAOYSA-N
XLogP-0.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.17
LogP ≤ 5-0.30
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 1,4-dimethoxybutane-1,4-diol?
The IUPAC name of 1,4-dimethoxybutane-1,4-diol (CID 73322637) is 1,4-dimethoxybutane-1,4-diol.
What is the SMILES notation for 1,4-dimethoxybutane-1,4-diol?
The canonical SMILES for 1,4-dimethoxybutane-1,4-diol is COC(O)CCC(O)OC.
What is the InChIKey of 1,4-dimethoxybutane-1,4-diol?
The InChIKey is LHQJULZWYWVEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14O4/c1-9-5(7)3-4-6(8)10-2/h5-8H,3-4H2,1-2H3.
What are the key properties of 1,4-dimethoxybutane-1,4-diol?
1,4-dimethoxybutane-1,4-diol has a molecular weight of 150.17 g/mol, XLogP of -0.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dimethoxybutane-1,4-diol is sourced from PubChem (CID 73322637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).