2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine

C19H31N — CID 139506547

IUPAC2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine
SMILESC/C=C\C(C)=C(/C)CC1CCC(CC(C)CC)=CC=N1
InChIInChI=1S/C19H31N/c1-6-8-16(4)17(5)14-19-10-9-18(11-12-20-19)13-15(3)7-2/h6,8,11-12,15,19H,7,9-10,13-14H2,1-5H3/b8-6-,17-16+
InChIKeyDZKIIJGFMPNZON-ZWKHAXJNSA-N
MW273.46 g/mol
LogP5.88
Rot. Bonds6

About 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine

2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine (PubChem CID 139506547) has the molecular formula C19H31N and a molecular weight of 273.46 g/mol. Its IUPAC name is 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine.

Molecular Properties

Compound Name2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine
PubChem CID139506547
Molecular FormulaC19H31N
Molecular Weight273.46 g/mol
Exact Mass273.25
IUPAC Name2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine
SMILESC/C=C\C(C)=C(/C)CC1CCC(CC(C)CC)=CC=N1
InChIInChI=1S/C19H31N/c1-6-8-16(4)17(5)14-19-10-9-18(11-12-20-19)13-15(3)7-2/h6,8,11-12,15,19H,7,9-10,13-14H2,1-5H3/b8-6-,17-16+
InChIKeyDZKIIJGFMPNZON-ZWKHAXJNSA-N
XLogP5.88
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500273.46
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine?
The IUPAC name of 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine (CID 139506547) is 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine.
What is the SMILES notation for 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine?
The canonical SMILES for 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine is C/C=C\C(C)=C(/C)CC1CCC(CC(C)CC)=CC=N1.
What is the InChIKey of 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine?
The InChIKey is DZKIIJGFMPNZON-ZWKHAXJNSA-N. The full InChI is InChI=1S/C19H31N/c1-6-8-16(4)17(5)14-19-10-9-18(11-12-20-19)13-15(3)7-2/h6,8,11-12,15,19H,7,9-10,13-14H2,1-5H3/b8-6-,17-16+.
What are the key properties of 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine?
2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine has a molecular weight of 273.46 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-2,3-dimethylhexa-2,4-dienyl]-5-(2-methylbutyl)-3,4-dihydro-2H-azepine is sourced from PubChem (CID 139506547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).