4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane

C15H25NO — CID 146245971

IUPAC4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane
SMILESC=CC(=C)CCC(C(=C)C)N1CCCOCC1
InChIInChI=1S/C15H25NO/c1-5-14(4)7-8-15(13(2)3)16-9-6-11-17-12-10-16/h5,15H,1-2,4,6-12H2,3H3
InChIKeyUUOORSMXPUVCHO-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.18
Rot. Bonds6

About 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane

4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane (PubChem CID 146245971) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane.

Molecular Properties

Compound Name4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane
PubChem CID146245971
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane
SMILESC=CC(=C)CCC(C(=C)C)N1CCCOCC1
InChIInChI=1S/C15H25NO/c1-5-14(4)7-8-15(13(2)3)16-9-6-11-17-12-10-16/h5,15H,1-2,4,6-12H2,3H3
InChIKeyUUOORSMXPUVCHO-UHFFFAOYSA-N
XLogP3.18
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane?
The IUPAC name of 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane (CID 146245971) is 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane.
What is the SMILES notation for 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane?
The canonical SMILES for 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane is C=CC(=C)CCC(C(=C)C)N1CCCOCC1.
What is the InChIKey of 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane?
The InChIKey is UUOORSMXPUVCHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-5-14(4)7-8-15(13(2)3)16-9-6-11-17-12-10-16/h5,15H,1-2,4,6-12H2,3H3.
What are the key properties of 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane?
4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane has a molecular weight of 235.37 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-6-methylideneocta-1,7-dien-3-yl)-1,4-oxazepane is sourced from PubChem (CID 146245971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).