1-ethenoxy-3,5,5-trimethylhexane

C11H22O — CID 18387002

IUPAC1-ethenoxy-3,5,5-trimethylhexane
SMILESC=COCCC(C)CC(C)(C)C
InChIInChI=1S/C11H22O/c1-6-12-8-7-10(2)9-11(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyNCJOWOWWNKPURV-UHFFFAOYSA-N
MW170.30 g/mol
LogP3.61
Rot. Bonds5

About 1-ethenoxy-3,5,5-trimethylhexane

1-ethenoxy-3,5,5-trimethylhexane (PubChem CID 18387002) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is 1-ethenoxy-3,5,5-trimethylhexane.

Molecular Properties

Compound Name1-ethenoxy-3,5,5-trimethylhexane
PubChem CID18387002
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Name1-ethenoxy-3,5,5-trimethylhexane
SMILESC=COCCC(C)CC(C)(C)C
InChIInChI=1S/C11H22O/c1-6-12-8-7-10(2)9-11(3,4)5/h6,10H,1,7-9H2,2-5H3
InChIKeyNCJOWOWWNKPURV-UHFFFAOYSA-N
XLogP3.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethenoxy-3,5,5-trimethylhexane?
The IUPAC name of 1-ethenoxy-3,5,5-trimethylhexane (CID 18387002) is 1-ethenoxy-3,5,5-trimethylhexane.
What is the SMILES notation for 1-ethenoxy-3,5,5-trimethylhexane?
The canonical SMILES for 1-ethenoxy-3,5,5-trimethylhexane is C=COCCC(C)CC(C)(C)C.
What is the InChIKey of 1-ethenoxy-3,5,5-trimethylhexane?
The InChIKey is NCJOWOWWNKPURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22O/c1-6-12-8-7-10(2)9-11(3,4)5/h6,10H,1,7-9H2,2-5H3.
What are the key properties of 1-ethenoxy-3,5,5-trimethylhexane?
1-ethenoxy-3,5,5-trimethylhexane has a molecular weight of 170.30 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenoxy-3,5,5-trimethylhexane is sourced from PubChem (CID 18387002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).