2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine

C17H19N — CID 129191777

IUPAC2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine
SMILESC=c1ccccc(=C)c(C(/C=C\C)=C/C)ncc1
InChIInChI=1S/C17H19N/c1-5-9-16(6-2)17-15(4)11-8-7-10-14(3)12-13-18-17/h5-13H,3-4H2,1-2H3/b9-5-,10-7-,11-8+,13-12+,16-6+,18-17+
InChIKeyPWEJDEXYQBDZIH-IODDHGEZSA-N
MW237.35 g/mol
LogP3.01
Rot. Bonds2

About 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine

2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine (PubChem CID 129191777) has the molecular formula C17H19N and a molecular weight of 237.35 g/mol. Its IUPAC name is 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine.

Molecular Properties

Compound Name2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine
PubChem CID129191777
Molecular FormulaC17H19N
Molecular Weight237.35 g/mol
Exact Mass237.15
IUPAC Name2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine
SMILESC=c1ccccc(=C)c(C(/C=C\C)=C/C)ncc1
InChIInChI=1S/C17H19N/c1-5-9-16(6-2)17-15(4)11-8-7-10-14(3)12-13-18-17/h5-13H,3-4H2,1-2H3/b9-5-,10-7-,11-8+,13-12+,16-6+,18-17+
InChIKeyPWEJDEXYQBDZIH-IODDHGEZSA-N
XLogP3.01
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.35
LogP ≤ 53.01
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)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine?
The IUPAC name of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine (CID 129191777) is 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine.
What is the SMILES notation for 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine?
The canonical SMILES for 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine is C=c1ccccc(=C)c(C(/C=C\C)=C/C)ncc1.
What is the InChIKey of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine?
The InChIKey is PWEJDEXYQBDZIH-IODDHGEZSA-N. The full InChI is InChI=1S/C17H19N/c1-5-9-16(6-2)17-15(4)11-8-7-10-14(3)12-13-18-17/h5-13H,3-4H2,1-2H3/b9-5-,10-7-,11-8+,13-12+,16-6+,18-17+.
What are the key properties of 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine?
2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine has a molecular weight of 237.35 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 2-[(2E,4Z)-hexa-2,4-dien-3-yl]-3,8-dimethylideneazecine is sourced from PubChem (CID 129191777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).