1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane

C13H28O2 — CID 144561309

IUPAC1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane
SMILESCCCC(CC)OC(CC(C)(C)C)OC
InChIInChI=1S/C13H28O2/c1-7-9-11(8-2)15-12(14-6)10-13(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyRRAPZDFNEUFIDO-UHFFFAOYSA-N
MW216.36 g/mol
LogP3.99
Rot. Bonds7

About 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane

1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane (PubChem CID 144561309) has the molecular formula C13H28O2 and a molecular weight of 216.36 g/mol. Its IUPAC name is 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane.

Molecular Properties

Compound Name1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane
PubChem CID144561309
Molecular FormulaC13H28O2
Molecular Weight216.36 g/mol
Exact Mass216.21
IUPAC Name1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane
SMILESCCCC(CC)OC(CC(C)(C)C)OC
InChIInChI=1S/C13H28O2/c1-7-9-11(8-2)15-12(14-6)10-13(3,4)5/h11-12H,7-10H2,1-6H3
InChIKeyRRAPZDFNEUFIDO-UHFFFAOYSA-N
XLogP3.99
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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cyanic acid;3-methoxyhexane
CID 88754292
3-(2,2-dimethylpropoxy)heptane
CID 91257292
hexan-3-yloxyalumane
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CID 142068911
2,2,5-trimethyloctan-4-amine
CID 107893664
2-pentan-3-yloxypentane
CID 91256227
trihexan-3-yl phosphite
CID 88792462
1-methoxy-1-propoxypropane
CID 19963975

Frequently Asked Questions

What is the IUPAC name of 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane?
The IUPAC name of 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane (CID 144561309) is 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane.
What is the SMILES notation for 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane?
The canonical SMILES for 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane is CCCC(CC)OC(CC(C)(C)C)OC.
What is the InChIKey of 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane?
The InChIKey is RRAPZDFNEUFIDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O2/c1-7-9-11(8-2)15-12(14-6)10-13(3,4)5/h11-12H,7-10H2,1-6H3.
What are the key properties of 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane?
1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane has a molecular weight of 216.36 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexan-3-yloxy-1-methoxy-3,3-dimethylbutane is sourced from PubChem (CID 144561309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).