3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine

C11H20O — CID 16759060

IUPAC3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine
SMILESCC(C)CC1OCCC=CC1C
InChIInChI=1S/C11H20O/c1-9(2)8-11-10(3)6-4-5-7-12-11/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyYVAJGXIPOARILZ-UHFFFAOYSA-N
MW168.28 g/mol
LogP3.01
Rot. Bonds2

About 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine

3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine (PubChem CID 16759060) has the molecular formula C11H20O and a molecular weight of 168.28 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine
PubChem CID16759060
Molecular FormulaC11H20O
Molecular Weight168.28 g/mol
Exact Mass168.15
IUPAC Name3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine
SMILESCC(C)CC1OCCC=CC1C
InChIInChI=1S/C11H20O/c1-9(2)8-11-10(3)6-4-5-7-12-11/h4,6,9-11H,5,7-8H2,1-3H3
InChIKeyYVAJGXIPOARILZ-UHFFFAOYSA-N
XLogP3.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine?
The IUPAC name of 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine (CID 16759060) is 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine.
What is the SMILES notation for 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine?
The canonical SMILES for 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine is CC(C)CC1OCCC=CC1C.
What is the InChIKey of 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine?
The InChIKey is YVAJGXIPOARILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O/c1-9(2)8-11-10(3)6-4-5-7-12-11/h4,6,9-11H,5,7-8H2,1-3H3.
What are the key properties of 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine?
3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine has a molecular weight of 168.28 g/mol, XLogP of 3.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropyl)-2,3,6,7-tetrahydrooxepine is sourced from PubChem (CID 16759060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).