(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one

C14H19NO — CID 118479685

IUPAC(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
SMILESC=C/N=C(C)/C(/C=C\C(=C/C)C(C)=O)=C\C
InChIInChI=1S/C14H19NO/c1-6-13(11(4)15-8-3)9-10-14(7-2)12(5)16/h6-10H,3H2,1-2,4-5H3/b10-9-,13-6-,14-7+,15-11+
InChIKeyPIYURVJHYMOUFR-WVXMJZCSSA-N
MW217.31 g/mol
LogP3.63
Rot. Bonds5

About (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one

(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one (PubChem CID 118479685) has the molecular formula C14H19NO and a molecular weight of 217.31 g/mol. Its IUPAC name is (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one.

Molecular Properties

Compound Name(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
PubChem CID118479685
Molecular FormulaC14H19NO
Molecular Weight217.31 g/mol
Exact Mass217.15
IUPAC Name(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
SMILESC=C/N=C(C)/C(/C=C\C(=C/C)C(C)=O)=C\C
InChIInChI=1S/C14H19NO/c1-6-13(11(4)15-8-3)9-10-14(7-2)12(5)16/h6-10H,3H2,1-2,4-5H3/b10-9-,13-6-,14-7+,15-11+
InChIKeyPIYURVJHYMOUFR-WVXMJZCSSA-N
XLogP3.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.31
LogP ≤ 53.63
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one?
The IUPAC name of (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one (CID 118479685) is (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one.
What is the SMILES notation for (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one?
The canonical SMILES for (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one is C=C/N=C(C)/C(/C=C\C(=C/C)C(C)=O)=C\C.
What is the InChIKey of (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one?
The InChIKey is PIYURVJHYMOUFR-WVXMJZCSSA-N. The full InChI is InChI=1S/C14H19NO/c1-6-13(11(4)15-8-3)9-10-14(7-2)12(5)16/h6-10H,3H2,1-2,4-5H3/b10-9-,13-6-,14-7+,15-11+.
What are the key properties of (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one?
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one has a molecular weight of 217.31 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one is sourced from PubChem (CID 118479685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).