1,1-dibutoxypentane

C13H28O2 — CID 22011445

IUPAC1,1-dibutoxypentane
SMILESCCCCOC(CCCC)OCCCC
InChIInChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyLDJYPEMHNQONGS-UHFFFAOYSA-N
MW216.36 g/mol
LogP4.14
Rot. Bonds11

About 1,1-dibutoxypentane

1,1-dibutoxypentane (PubChem CID 22011445) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1,1-dibutoxypentane.

Molecular Properties

Compound Name1,1-dibutoxypentane
PubChem CID22011445
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1,1-dibutoxypentane
SMILESCCCCOC(CCCC)OCCCC
InChIInChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3
InChIKeyLDJYPEMHNQONGS-UHFFFAOYSA-N
XLogP4.14
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
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 1,1-dibutoxypentane?
The IUPAC name of 1,1-dibutoxypentane (CID 22011445) is 1,1-dibutoxypentane.
What is the SMILES notation for 1,1-dibutoxypentane?
The canonical SMILES for 1,1-dibutoxypentane is CCCCOC(CCCC)OCCCC.
What is the InChIKey of 1,1-dibutoxypentane?
The InChIKey is LDJYPEMHNQONGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-4-7-10-13(14-11-8-5-2)15-12-9-6-3/h13H,4-12H2,1-3H3.
What are the key properties of 1,1-dibutoxypentane?
1,1-dibutoxypentane has a molecular weight of 216.36 g/mol, XLogP of 4.14, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dibutoxypentane is sourced from PubChem (CID 22011445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).