1-butoxy-3,5,5-trimethylhexane

C13H28O — CID 22002788

IUPAC1-butoxy-3,5,5-trimethylhexane
SMILESCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28O/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyUACHSLWYXXULGI-UHFFFAOYSA-N
MW200.37 g/mol
LogP4.27
Rot. Bonds7

About 1-butoxy-3,5,5-trimethylhexane

1-butoxy-3,5,5-trimethylhexane (PubChem CID 22002788) has the molecular formula C13H28O and a molecular weight of 200.37 g/mol. Its IUPAC name is 1-butoxy-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-butoxy-3,5,5-trimethylhexane
PubChem CID22002788
Molecular FormulaC13H28O
Molecular Weight200.37 g/mol
Exact Mass200.21
IUPAC Name1-butoxy-3,5,5-trimethylhexane
SMILESCCCCOCCC(C)CC(C)(C)C
InChIInChI=1S/C13H28O/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3
InChIKeyUACHSLWYXXULGI-UHFFFAOYSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.37
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-butoxy-3,5,5-trimethylhexane?
The IUPAC name of 1-butoxy-3,5,5-trimethylhexane (CID 22002788) is 1-butoxy-3,5,5-trimethylhexane.
What is the SMILES notation for 1-butoxy-3,5,5-trimethylhexane?
The canonical SMILES for 1-butoxy-3,5,5-trimethylhexane is CCCCOCCC(C)CC(C)(C)C.
What is the InChIKey of 1-butoxy-3,5,5-trimethylhexane?
The InChIKey is UACHSLWYXXULGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O/c1-6-7-9-14-10-8-12(2)11-13(3,4)5/h12H,6-11H2,1-5H3.
What are the key properties of 1-butoxy-3,5,5-trimethylhexane?
1-butoxy-3,5,5-trimethylhexane has a molecular weight of 200.37 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butoxy-3,5,5-trimethylhexane is sourced from PubChem (CID 22002788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).