(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane

C19H29NO — CID 143766587

IUPAC(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
SMILESC/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C.CC
InChIInChI=1S/C17H23NO.C2H6/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5;1-2/h6-13H,1-5H3;1-2H3/b7-6-,9-8-,12-10+,14-11+,17-13+,18-15+;
InChIKeyWAUSFTNMPOEJMQ-CYZLFMFYSA-N
MW287.45 g/mol
LogP5.25
Rot. Bonds6

About (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane

(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane (PubChem CID 143766587) has the molecular formula C19H29NO and a molecular weight of 287.45 g/mol. Its IUPAC name is (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane.

Molecular Properties

Compound Name(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
PubChem CID143766587
Molecular FormulaC19H29NO
Molecular Weight287.45 g/mol
Exact Mass287.22
IUPAC Name(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane
SMILESC/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C.CC
InChIInChI=1S/C17H23NO.C2H6/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5;1-2/h6-13H,1-5H3;1-2H3/b7-6-,9-8-,12-10+,14-11+,17-13+,18-15+;
InChIKeyWAUSFTNMPOEJMQ-CYZLFMFYSA-N
XLogP5.25
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500287.45
LogP ≤ 55.25
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

(5Z,7E,8E)-7-ethylidene-11,11,11-trifluoro-8-methyl-10-methyliminoundeca-5,8-dien-4-one
CID 178058535
2,3,6-Trimethyl-4-methyliminocyclohexa-2,5-dien-1-one
CID 57553800
(3E,5Z)-3-[C-methyl-N-[(Z)-prop-1-enyl]carbonimidoyl]hepta-3,5-dien-2-one
CID 88904062
1-(6-Methyl-2,3-dihydropyridin-5-yl)ethanone
CID 89404439
(Z)-4-methyl-5-[(Z)-2-methylidene-5-methyliminohex-3-enyl]iminohex-3-en-2-one
CID 91131947
(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
(3E,5Z,7E)-3-ethyl-7-(6-iminocyclohexa-2,4-dien-1-ylidene)octa-3,5-dien-2-one
CID 142370830
(E)-3-(C,N-dimethylcarbonimidoyl)pent-3-en-2-one
CID 142620524

Frequently Asked Questions

What is the IUPAC name of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane?
The IUPAC name of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane (CID 143766587) is (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane.
What is the SMILES notation for (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane?
The canonical SMILES for (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane is C/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C.CC.
What is the InChIKey of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane?
The InChIKey is WAUSFTNMPOEJMQ-CYZLFMFYSA-N. The full InChI is InChI=1S/C17H23NO.C2H6/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5;1-2/h6-13H,1-5H3;1-2H3/b7-6-,9-8-,12-10+,14-11+,17-13+,18-15+;.
What are the key properties of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane?
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane has a molecular weight of 287.45 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one;ethane is sourced from PubChem (CID 143766587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).