1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane

C18H31NO — CID 123824891

IUPAC1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane
SMILESC=CC(CC)=C(OCCN1CCCCCC1)C(=C)CC
InChIInChI=1S/C18H31NO/c1-5-16(4)18(17(6-2)7-3)20-15-14-19-12-10-8-9-11-13-19/h6H,2,4-5,7-15H2,1,3H3
InChIKeySJBAOZTVDDVIGZ-UHFFFAOYSA-N
MW277.45 g/mol
LogP4.70
Rot. Bonds8

About 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane

1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane (PubChem CID 123824891) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane.

Molecular Properties

Compound Name1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane
PubChem CID123824891
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane
SMILESC=CC(CC)=C(OCCN1CCCCCC1)C(=C)CC
InChIInChI=1S/C18H31NO/c1-5-16(4)18(17(6-2)7-3)20-15-14-19-12-10-8-9-11-13-19/h6H,2,4-5,7-15H2,1,3H3
InChIKeySJBAOZTVDDVIGZ-UHFFFAOYSA-N
XLogP4.70
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane?
The IUPAC name of 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane (CID 123824891) is 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane.
What is the SMILES notation for 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane?
The canonical SMILES for 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane is C=CC(CC)=C(OCCN1CCCCCC1)C(=C)CC.
What is the InChIKey of 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane?
The InChIKey is SJBAOZTVDDVIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NO/c1-5-16(4)18(17(6-2)7-3)20-15-14-19-12-10-8-9-11-13-19/h6H,2,4-5,7-15H2,1,3H3.
What are the key properties of 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane?
1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane has a molecular weight of 277.45 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-ethyl-5-methylidenehepta-1,3-dien-4-yl)oxyethyl]azepane is sourced from PubChem (CID 123824891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).