3,3-dibutoxypentane

C13H28O2 — CID 12504290

IUPAC3,3-dibutoxypentane
SMILESCCCCOC(CC)(CC)OCCCC
InChIInChI=1S/C13H28O2/c1-5-9-11-14-13(7-3,8-4)15-12-10-6-2/h5-12H2,1-4H3
InChIKeyROHJSPLCOMNUPA-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.14
Rot. Bonds10

About 3,3-dibutoxypentane

3,3-dibutoxypentane (PubChem CID 12504290) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 3,3-dibutoxypentane.

Molecular Properties

Compound Name3,3-dibutoxypentane
PubChem CID12504290
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name3,3-dibutoxypentane
SMILESCCCCOC(CC)(CC)OCCCC
InChIInChI=1S/C13H28O2/c1-5-9-11-14-13(7-3,8-4)15-12-10-6-2/h5-12H2,1-4H3
InChIKeyROHJSPLCOMNUPA-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 54.14
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 3,3-dibutoxypentane?
The IUPAC name of 3,3-dibutoxypentane (CID 12504290) is 3,3-dibutoxypentane.
What is the SMILES notation for 3,3-dibutoxypentane?
The canonical SMILES for 3,3-dibutoxypentane is CCCCOC(CC)(CC)OCCCC.
What is the InChIKey of 3,3-dibutoxypentane?
The InChIKey is ROHJSPLCOMNUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-5-9-11-14-13(7-3,8-4)15-12-10-6-2/h5-12H2,1-4H3.
What are the key properties of 3,3-dibutoxypentane?
3,3-dibutoxypentane has a molecular weight of 216.36 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dibutoxypentane is sourced from PubChem (CID 12504290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).