(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene

C21H27NO — CID 145381179

IUPAC(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene
SMILESC=C.C=C/C=C\C1=C(/C)O/C=C\C(C/C=C(C)\C=N\C)=C\C1=C
InChIInChI=1S/C19H23NO.C2H4/c1-6-7-8-19-16(3)13-18(11-12-21-17(19)4)10-9-15(2)14-20-5;1-2/h6-9,11-14H,1,3,10H2,2,4-5H3;1-2H2/b8-7-,12-11-,15-9-,18-13-,19-17-,20-14+;
InChIKeyNOKQZBBENVYCDA-MQRDUWHFSA-N
MW309.45 g/mol
LogP5.87
Rot. Bonds5

About (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene

(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene (PubChem CID 145381179) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene.

Molecular Properties

Compound Name(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene
PubChem CID145381179
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene
SMILESC=C.C=C/C=C\C1=C(/C)O/C=C\C(C/C=C(C)\C=N\C)=C\C1=C
InChIInChI=1S/C19H23NO.C2H4/c1-6-7-8-19-16(3)13-18(11-12-21-17(19)4)10-9-15(2)14-20-5;1-2/h6-9,11-14H,1,3,10H2,2,4-5H3;1-2H2/b8-7-,12-11-,15-9-,18-13-,19-17-,20-14+;
InChIKeyNOKQZBBENVYCDA-MQRDUWHFSA-N
XLogP5.87
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500309.45
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene?
The IUPAC name of (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene (CID 145381179) is (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene.
What is the SMILES notation for (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene?
The canonical SMILES for (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene is C=C.C=C/C=C\C1=C(/C)O/C=C\C(C/C=C(C)\C=N\C)=C\C1=C.
What is the InChIKey of (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene?
The InChIKey is NOKQZBBENVYCDA-MQRDUWHFSA-N. The full InChI is InChI=1S/C19H23NO.C2H4/c1-6-7-8-19-16(3)13-18(11-12-21-17(19)4)10-9-15(2)14-20-5;1-2/h6-9,11-14H,1,3,10H2,2,4-5H3;1-2H2/b8-7-,12-11-,15-9-,18-13-,19-17-,20-14+;.
What are the key properties of (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene?
(Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene has a molecular weight of 309.45 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(2Z,4Z,7Z)-7-[(1Z)-buta-1,3-dienyl]-8-methyl-6-methylideneoxocin-4-yl]-N,2-dimethylbut-2-en-1-imine;ethene is sourced from PubChem (CID 145381179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).