(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one

C17H23NO — CID 142918166

IUPAC(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
SMILESC=C(C)/C=C\C(=C/C)C(=O)C/C=C\C(\C=C\C)=N\C
InChIInChI=1S/C17H23NO/c1-6-9-16(18-5)10-8-11-17(19)15(7-2)13-12-14(3)4/h6-10,12-13H,3,11H2,1-2,4-5H3/b9-6+,10-8-,13-12-,15-7+,18-16+
InChIKeyOVONKXFWSRUOOR-CAONUWOTSA-N
MW257.38 g/mol
LogP4.23
Rot. Bonds7

About (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one

(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one (PubChem CID 142918166) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one.

Molecular Properties

Compound Name(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
PubChem CID142918166
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one
SMILESC=C(C)/C=C\C(=C/C)C(=O)C/C=C\C(\C=C\C)=N\C
InChIInChI=1S/C17H23NO/c1-6-9-16(18-5)10-8-11-17(19)15(7-2)13-12-14(3)4/h6-10,12-13H,3,11H2,1-2,4-5H3/b9-6+,10-8-,13-12-,15-7+,18-16+
InChIKeyOVONKXFWSRUOOR-CAONUWOTSA-N
XLogP4.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one with MolForge

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Related Compounds

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CID 88904062
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CID 89374290
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
CID 118479685
(Z,3E)-3-ethylidene-6-methyliminohex-4-en-2-one
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(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831

Frequently Asked Questions

What is the IUPAC name of (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one?
The IUPAC name of (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one (CID 142918166) is (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one.
What is the SMILES notation for (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one?
The canonical SMILES for (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one is C=C(C)/C=C\C(=C/C)C(=O)C/C=C\C(\C=C\C)=N\C.
What is the InChIKey of (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one?
The InChIKey is OVONKXFWSRUOOR-CAONUWOTSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-9-16(18-5)10-8-11-17(19)15(7-2)13-12-14(3)4/h6-10,12-13H,3,11H2,1-2,4-5H3/b9-6+,10-8-,13-12-,15-7+,18-16+.
What are the key properties of (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one?
(3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one has a molecular weight of 257.38 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,8Z,11E)-5-ethylidene-2-methyl-10-methyliminotrideca-1,3,8,11-tetraen-6-one is sourced from PubChem (CID 142918166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).