(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one

C21H29NO — CID 139563451

IUPAC(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one
SMILESC=C/N=C(\C=C/C)C(=O)CCC(=C)/C(C=C)=C/C(CC)=C(C)C
InChIInChI=1S/C21H29NO/c1-8-12-20(22-11-4)21(23)14-13-17(7)19(10-3)15-18(9-2)16(5)6/h8,10-12,15H,3-4,7,9,13-14H2,1-2,5-6H3/b12-8-,19-15+,22-20+
InChIKeyVELDRLFOHQDTJB-YEXDRQOMSA-N
MW311.47 g/mol
LogP5.91
Rot. Bonds10

About (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one

(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one (PubChem CID 139563451) has the molecular formula C21H29NO and a molecular weight of 311.47 g/mol. Its IUPAC name is (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one.

Molecular Properties

Compound Name(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one
PubChem CID139563451
Molecular FormulaC21H29NO
Molecular Weight311.47 g/mol
Exact Mass311.22
IUPAC Name(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one
SMILESC=C/N=C(\C=C/C)C(=O)CCC(=C)/C(C=C)=C/C(CC)=C(C)C
InChIInChI=1S/C21H29NO/c1-8-12-20(22-11-4)21(23)14-13-17(7)19(10-3)15-18(9-2)16(5)6/h8,10-12,15H,3-4,7,9,13-14H2,1-2,5-6H3/b12-8-,19-15+,22-20+
InChIKeyVELDRLFOHQDTJB-YEXDRQOMSA-N
XLogP5.91
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.47
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one?
The IUPAC name of (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one (CID 139563451) is (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one.
What is the SMILES notation for (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one?
The canonical SMILES for (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one is C=C/N=C(\C=C/C)C(=O)CCC(=C)/C(C=C)=C/C(CC)=C(C)C.
What is the InChIKey of (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one?
The InChIKey is VELDRLFOHQDTJB-YEXDRQOMSA-N. The full InChI is InChI=1S/C21H29NO/c1-8-12-20(22-11-4)21(23)14-13-17(7)19(10-3)15-18(9-2)16(5)6/h8,10-12,15H,3-4,7,9,13-14H2,1-2,5-6H3/b12-8-,19-15+,22-20+.
What are the key properties of (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one?
(2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one has a molecular weight of 311.47 g/mol, XLogP of 5.91, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,9E)-9-ethenyl-4-ethenylimino-11-ethyl-12-methyl-8-methylidenetrideca-2,9,11-trien-5-one is sourced from PubChem (CID 139563451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).