2,2-dibutoxy-3-methylbutane

C13H28O2 — CID 141392709

IUPAC2,2-dibutoxy-3-methylbutane
SMILESCCCCOC(C)(OCCCC)C(C)C
InChIInChI=1S/C13H28O2/c1-6-8-10-14-13(5,12(3)4)15-11-9-7-2/h12H,6-11H2,1-5H3
InChIKeyHQIBQGZXPJQUIH-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.99
Rot. Bonds9

About 2,2-dibutoxy-3-methylbutane

2,2-dibutoxy-3-methylbutane (PubChem CID 141392709) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 2,2-dibutoxy-3-methylbutane.

Molecular Properties

Compound Name2,2-dibutoxy-3-methylbutane
PubChem CID141392709
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name2,2-dibutoxy-3-methylbutane
SMILESCCCCOC(C)(OCCCC)C(C)C
InChIInChI=1S/C13H28O2/c1-6-8-10-14-13(5,12(3)4)15-11-9-7-2/h12H,6-11H2,1-5H3
InChIKeyHQIBQGZXPJQUIH-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.36
LogP ≤ 53.99
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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Related Compounds

Acetaldehyde diisoamyl acetal
CID 83036
Isovaleraldehyde diethyl acetal
CID 19695
1,1-Di-isobutoxy-3-methylbutane
CID 83453
1,1-Diethoxy-2-methylbutane
CID 568501
1-Isopentyloxy-1-propoxyethane
CID 53428151
1-Isobutoxy-1-isopentyloxy-3-methylbutane
CID 86278356
3-Methyl-1,1-di-isopentyloxybutane
CID 57347944
1-Isobutoxy-1-ethoxy-3-methylbutane
CID 3020407
1-Ethoxy-2-methyl-1-isopentyloxypropane
CID 53428112
1-Isopentyloxy-1-propoxypropane
CID 53428152
2-Methyl-1,1-di-isopentyloxypropane
CID 57347853
1-Ethoxy-1-(3-methylbutoxy)-3-methylbutane
CID 146679297

Frequently Asked Questions

What is the IUPAC name of 2,2-dibutoxy-3-methylbutane?
The IUPAC name of 2,2-dibutoxy-3-methylbutane (CID 141392709) is 2,2-dibutoxy-3-methylbutane.
What is the SMILES notation for 2,2-dibutoxy-3-methylbutane?
The canonical SMILES for 2,2-dibutoxy-3-methylbutane is CCCCOC(C)(OCCCC)C(C)C.
What is the InChIKey of 2,2-dibutoxy-3-methylbutane?
The InChIKey is HQIBQGZXPJQUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-6-8-10-14-13(5,12(3)4)15-11-9-7-2/h12H,6-11H2,1-5H3.
What are the key properties of 2,2-dibutoxy-3-methylbutane?
2,2-dibutoxy-3-methylbutane has a molecular weight of 216.36 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibutoxy-3-methylbutane is sourced from PubChem (CID 141392709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).