(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one

C20H30N2O — CID 123894908

IUPAC(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one
SMILES[H]/N=C(\C=C\CC(=O)CC)CC(C/C(C)=N\CC)C1=CC=CCC1
InChIInChI=1S/C20H30N2O/c1-4-20(23)13-9-12-19(21)15-18(14-16(3)22-5-2)17-10-7-6-8-11-17/h6-7,9-10,12,18,21H,4-5,8,11,13-15H2,1-3H3/b12-9+,21-19+,22-16-
InChIKeyJDOAYUSUEQPEHQ-VTDKOKPISA-N
MW314.47 g/mol
LogP5.09
Rot. Bonds10

About (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one

(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one (PubChem CID 123894908) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one.

Molecular Properties

Compound Name(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one
PubChem CID123894908
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one
SMILES[H]/N=C(\C=C\CC(=O)CC)CC(C/C(C)=N\CC)C1=CC=CCC1
InChIInChI=1S/C20H30N2O/c1-4-20(23)13-9-12-19(21)15-18(14-16(3)22-5-2)17-10-7-6-8-11-17/h6-7,9-10,12,18,21H,4-5,8,11,13-15H2,1-3H3/b12-9+,21-19+,22-16-
InChIKeyJDOAYUSUEQPEHQ-VTDKOKPISA-N
XLogP5.09
TPSA53.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one?
The IUPAC name of (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one (CID 123894908) is (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one.
What is the SMILES notation for (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one?
The canonical SMILES for (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one is [H]/N=C(\C=C\CC(=O)CC)CC(C/C(C)=N\CC)C1=CC=CCC1.
What is the InChIKey of (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one?
The InChIKey is JDOAYUSUEQPEHQ-VTDKOKPISA-N. The full InChI is InChI=1S/C20H30N2O/c1-4-20(23)13-9-12-19(21)15-18(14-16(3)22-5-2)17-10-7-6-8-11-17/h6-7,9-10,12,18,21H,4-5,8,11,13-15H2,1-3H3/b12-9+,21-19+,22-16-.
What are the key properties of (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one?
(E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one has a molecular weight of 314.47 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-9-cyclohexa-1,3-dien-1-yl-11-ethylimino-7-iminododec-5-en-3-one is sourced from PubChem (CID 123894908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).