(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine

C21H31N — CID 123704449

IUPAC(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC#CCC=CC(=CC)C(C)C(CC)C/N=C/C(=C\C)C(=C)C
InChIInChI=1S/C21H31N/c1-8-12-13-14-19(9-2)18(7)21(11-4)16-22-15-20(10-3)17(5)6/h1,9-10,13-15,18,21H,5,11-12,16H2,2-4,6-7H3/b14-13?,19-9?,20-10+,22-15+
InChIKeyQXHAYGQVMGRRRW-MVTPZENVSA-N
MW297.49 g/mol
LogP5.77
Rot. Bonds9

About (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine

(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine (PubChem CID 123704449) has the molecular formula C21H31N and a molecular weight of 297.49 g/mol. Its IUPAC name is (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine.

Molecular Properties

Compound Name(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine
PubChem CID123704449
Molecular FormulaC21H31N
Molecular Weight297.49 g/mol
Exact Mass297.25
IUPAC Name(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine
SMILESC#CCC=CC(=CC)C(C)C(CC)C/N=C/C(=C\C)C(=C)C
InChIInChI=1S/C21H31N/c1-8-12-13-14-19(9-2)18(7)21(11-4)16-22-15-20(10-3)17(5)6/h1,9-10,13-15,18,21H,5,11-12,16H2,2-4,6-7H3/b14-13?,19-9?,20-10+,22-15+
InChIKeyQXHAYGQVMGRRRW-MVTPZENVSA-N
XLogP5.77
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine with MolForge

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Launch Full Analysis

Related Compounds

3-ethenyl-2-ethyl-N-(4-methylnona-4,6-dien-8-ynyl)pent-4-en-1-imine
CID 123737093
N,4-dimethyl-2-(3-methylbutan-2-yl)-3-propylhepta-2,4-dien-1-imine
CID 123920709
(E)-N-butyl-2-methyl-3-[2-[(2E,4E)-6-methylideneocta-2,4,7-trien-2-yl]cyclopropyl]prop-2-en-1-imine
CID 143387337
ethene;(5E,6Z)-5-ethylidene-4,6-dimethyl-7-propan-2-yl-3,4-dihydro-2H-azocine
CID 153397887
(2Z,4E)-N-methyl-2-pentan-2-ylhexa-2,4-dien-1-imine
CID 155032085
(2E,3Z,5Z)-N-[(4E,6Z)-4-ethyl-2,3,3,5-tetramethylnona-4,6-dien-8-yn-2-yl]-2-propylidenehepta-3,5-dien-1-imine
CID 166905484
(2E,3Z)-2-ethylidene-N-(3-ethylpent-4-enyl)hexa-3,5-dien-1-imine
CID 166924755
N-(2-ethyl-3-methylpentyl)-3-methyl-2-prop-1-en-2-ylbut-2-en-1-imine
CID 167215577
(2Z,5Z)-N,3,5-trimethyl-4-propan-2-yl-2-prop-1-en-2-ylocta-2,5,7-trien-1-imine
CID 170381400
(5E)-5-ethylidene-2,2-dimethyl-7-pent-3-yn-2-yl-3,4-dihydroazocine
CID 173793415
4-[[(6E)-cyclonona-1,6,8-trien-1-yl]methyl]-6-methyl-3,4-dihydro-2H-azepine
CID 174090984
(4Z,6Z)-10-methyl-8-methylidenedodeca-4,6-diene;(Z)-N-methyl-2-propan-2-ylbut-2-en-1-imine
CID 177235104

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine?
The IUPAC name of (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine (CID 123704449) is (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine.
What is the SMILES notation for (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine?
The canonical SMILES for (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine is C#CCC=CC(=CC)C(C)C(CC)C/N=C/C(=C\C)C(=C)C.
What is the InChIKey of (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine?
The InChIKey is QXHAYGQVMGRRRW-MVTPZENVSA-N. The full InChI is InChI=1S/C21H31N/c1-8-12-13-14-19(9-2)18(7)21(11-4)16-22-15-20(10-3)17(5)6/h1,9-10,13-15,18,21H,5,11-12,16H2,2-4,6-7H3/b14-13?,19-9?,20-10+,22-15+.
What are the key properties of (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine?
(Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine has a molecular weight of 297.49 g/mol, XLogP of 5.77, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-ethyl-4-ethylidene-3-methylnon-5-en-8-ynyl)-2-prop-1-en-2-ylbut-2-en-1-imine is sourced from PubChem (CID 123704449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).