(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one

C15H23NO — CID 139564805

IUPAC(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one
SMILESC=C(/C=C(/N=C/C)C(C)=O)/C(=C/CC)CCC
InChIInChI=1S/C15H23NO/c1-6-9-14(10-7-2)12(4)11-15(13(5)17)16-8-3/h8-9,11H,4,6-7,10H2,1-3,5H3/b14-9+,15-11-,16-8+
InChIKeyYXKKFFUQGPGPRQ-JMNXKXDSSA-N
MW233.35 g/mol
LogP4.24
Rot. Bonds7

About (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one

(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one (PubChem CID 139564805) has the molecular formula C15H23NO and a molecular weight of 233.35 g/mol. Its IUPAC name is (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one.

Molecular Properties

Compound Name(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one
PubChem CID139564805
Molecular FormulaC15H23NO
Molecular Weight233.35 g/mol
Exact Mass233.18
IUPAC Name(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one
SMILESC=C(/C=C(/N=C/C)C(C)=O)/C(=C/CC)CCC
InChIInChI=1S/C15H23NO/c1-6-9-14(10-7-2)12(4)11-15(13(5)17)16-8-3/h8-9,11H,4,6-7,10H2,1-3,5H3/b14-9+,15-11-,16-8+
InChIKeyYXKKFFUQGPGPRQ-JMNXKXDSSA-N
XLogP4.24
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.35
LogP ≤ 54.24
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 (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one?
The IUPAC name of (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one (CID 139564805) is (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one.
What is the SMILES notation for (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one?
The canonical SMILES for (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one is C=C(/C=C(/N=C/C)C(C)=O)/C(=C/CC)CCC.
What is the InChIKey of (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one?
The InChIKey is YXKKFFUQGPGPRQ-JMNXKXDSSA-N. The full InChI is InChI=1S/C15H23NO/c1-6-9-14(10-7-2)12(4)11-15(13(5)17)16-8-3/h8-9,11H,4,6-7,10H2,1-3,5H3/b14-9+,15-11-,16-8+.
What are the key properties of (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one?
(3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one has a molecular weight of 233.35 g/mol, XLogP of 4.24, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-3-(ethylideneamino)-5-methylidene-6-propylnona-3,6-dien-2-one is sourced from PubChem (CID 139564805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).