(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one

C16H21NO — CID 143098941

IUPAC(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one
SMILESC=C/C=C(\C=C/C)C(/C=C(\C(=C)C)C(C)=O)=N\C
InChIInChI=1S/C16H21NO/c1-7-9-14(10-8-2)16(17-6)11-15(12(3)4)13(5)18/h7-11H,1,3H2,2,4-6H3/b10-8-,14-9+,15-11-,17-16-
InChIKeyZFNUPPCAZBXHDA-HPZNDMTFSA-N
MW243.35 g/mol
LogP3.84
Rot. Bonds6

About (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one

(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one (PubChem CID 143098941) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one.

Molecular Properties

Compound Name(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one
PubChem CID143098941
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one
SMILESC=C/C=C(\C=C/C)C(/C=C(\C(=C)C)C(C)=O)=N\C
InChIInChI=1S/C16H21NO/c1-7-9-14(10-8-2)16(17-6)11-15(12(3)4)13(5)18/h7-11H,1,3H2,2,4-6H3/b10-8-,14-9+,15-11-,17-16-
InChIKeyZFNUPPCAZBXHDA-HPZNDMTFSA-N
XLogP3.84
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.84
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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Related Compounds

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2,9-Dihydro-1-benzazepin-6-one
CID 57031443
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
4-[[(3,5-Dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino]methylidene]-2,6-dimethylcyclohexa-2,5-dien-1-one
CID 59944919
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
1-[(4Z,6Z)-8-iminocycloocta-1,4,6-trien-1-yl]ethanone
CID 91105970
(Z)-3-methylidene-6-methyliminohept-4-en-2-one
CID 91407273
(Z)-5-ethylimino-3-methylhept-2-en-4-one
CID 91558890
(Z)-3-methyl-5-methyliminohept-2-en-4-one
CID 91610518
(3E,4Z,6Z)-6-(N-ethenyl-C-methylcarbonimidoyl)-3-ethylideneocta-4,6-dien-2-one
CID 118479685
(E)-4-methyl-2-methyliminohex-4-en-3-one
CID 123666831
(E)-4-[[(3E,5Z)-3-ethenylhepta-3,5-dien-2-ylidene]amino]-3-methylpent-3-en-2-one
CID 134228945

Frequently Asked Questions

What is the IUPAC name of (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one?
The IUPAC name of (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one (CID 143098941) is (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one.
What is the SMILES notation for (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one?
The canonical SMILES for (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one is C=C/C=C(\C=C/C)C(/C=C(\C(=C)C)C(C)=O)=N\C.
What is the InChIKey of (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one?
The InChIKey is ZFNUPPCAZBXHDA-HPZNDMTFSA-N. The full InChI is InChI=1S/C16H21NO/c1-7-9-14(10-8-2)16(17-6)11-15(12(3)4)13(5)18/h7-11H,1,3H2,2,4-6H3/b10-8-,14-9+,15-11-,17-16-.
What are the key properties of (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one?
(3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one has a molecular weight of 243.35 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,6E)-5-methylimino-6-[(Z)-prop-1-enyl]-3-prop-1-en-2-ylnona-3,6,8-trien-2-one is sourced from PubChem (CID 143098941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).