1,1-dibutoxybutane

C12H26O2 — CID 22210

IUPAC1,1-dibutoxybutane
SMILESCCCCOC(CCC)OCCCC
InChIInChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
InChIKeyWQRBJFZKPWPIJD-UHFFFAOYSA-N
MW202.34 g/mol
LogP3.75
Rot. Bonds10

About 1,1-dibutoxybutane

1,1-dibutoxybutane (PubChem CID 22210) has the molecular formula C12H26O2 and a molecular weight of 202.34 g/mol. Its IUPAC name is 1,1-dibutoxybutane.

Molecular Properties

Compound Name1,1-dibutoxybutane
PubChem CID22210
Molecular FormulaC12H26O2
Molecular Weight202.34 g/mol
Exact Mass202.19
IUPAC Name1,1-dibutoxybutane
SMILESCCCCOC(CCC)OCCCC
InChIInChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3
InChIKeyWQRBJFZKPWPIJD-UHFFFAOYSA-N
XLogP3.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.34
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dibutoxybutane?
The IUPAC name of 1,1-dibutoxybutane (CID 22210) is 1,1-dibutoxybutane.
What is the SMILES notation for 1,1-dibutoxybutane?
The canonical SMILES for 1,1-dibutoxybutane is CCCCOC(CCC)OCCCC.
What is the InChIKey of 1,1-dibutoxybutane?
The InChIKey is WQRBJFZKPWPIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2/c1-4-7-10-13-12(9-6-3)14-11-8-5-2/h12H,4-11H2,1-3H3.
What are the key properties of 1,1-dibutoxybutane?
1,1-dibutoxybutane has a molecular weight of 202.34 g/mol, XLogP of 3.75, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxybutane is sourced from PubChem (CID 22210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).