5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine

C11H18O — CID 135062168

IUPAC5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine
SMILESC=C1CCCOC2CCCCC12
InChIInChI=1S/C11H18O/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h10-11H,1-8H2
InChIKeyPGODWZBIIVAYQG-UHFFFAOYSA-N
MW166.26 g/mol
LogP2.91
Rot. Bonds

About 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine

5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine (PubChem CID 135062168) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine.

Molecular Properties

Compound Name5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine
PubChem CID135062168
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine
SMILESC=C1CCCOC2CCCCC12
InChIInChI=1S/C11H18O/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h10-11H,1-8H2
InChIKeyPGODWZBIIVAYQG-UHFFFAOYSA-N
XLogP2.91
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-Methylene-1-(1-methylethyl)-7-oxabicyclo[4.1.0]heptane
CID 101409164
1-Methylidene-2-[4-[(2-methylpropan-2-yl)oxy]butyl]cyclohexane
CID 101411637
2-Cyclohexyl-4-methylideneoxepane
CID 101903589
4-Methylidene-2-(2-methylpropyl)oxepane
CID 101903590
2-Cyclohexyl-3,4-dimethylideneoxepane
CID 139254412
2-Cyclohexyl-6-methylideneoxepane
CID 176427704
2-Methoxy-4-methyl-1-prop-1-en-2-ylcyclohexane
CID 9942248
2-Methyl-5-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 24753650
2,4-Dimethyl-5-methylideneoxepane
CID 58964109
1-Methylidene-4-(propan-2-yloxymethyl)cyclohexane
CID 60110992
cis-(1S,3S)-1-butoxy-3-methyl-5-methylidenecyclohexane
CID 70344509
2-Ethenyl-5-prop-2-enyl-7-oxabicyclo[4.1.0]heptane
CID 87612041

Frequently Asked Questions

What is the IUPAC name of 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine?
The IUPAC name of 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine (CID 135062168) is 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine.
What is the SMILES notation for 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine?
The canonical SMILES for 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine is C=C1CCCOC2CCCCC12.
What is the InChIKey of 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine?
The InChIKey is PGODWZBIIVAYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-9-5-4-8-12-11-7-3-2-6-10(9)11/h10-11H,1-8H2.
What are the key properties of 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine?
5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine has a molecular weight of 166.26 g/mol, XLogP of 2.91, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-3,4,5a,6,7,8,9,9a-octahydro-2H-benzo[b]oxepine is sourced from PubChem (CID 135062168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).