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

C17H23NO — CID 143766588

IUPAC(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one
SMILESC/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C
InChIInChI=1S/C17H23NO/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5/h6-13H,1-5H3/b7-6-,9-8-,12-10+,14-11+,17-13+,18-15+
InChIKeyYPGHRVJJJBREBJ-WJKKMKAHSA-N
MW257.38 g/mol
LogP4.23
Rot. Bonds6

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

(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one (PubChem CID 143766588) has the molecular formula C17H23NO and a molecular weight of 257.38 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.

Molecular Properties

Compound Name(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one
PubChem CID143766588
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one
SMILESC/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C
InChIInChI=1S/C17H23NO/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5/h6-13H,1-5H3/b7-6-,9-8-,12-10+,14-11+,17-13+,18-15+
InChIKeyYPGHRVJJJBREBJ-WJKKMKAHSA-N
XLogP4.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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'}

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Related Compounds

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(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
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(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
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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?
The IUPAC name of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one (CID 143766588) is (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one.
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?
The canonical SMILES for (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one is C/C=C\C=C/C=C(C)/C=C/C=C(C(C)=O)\C(C)=N\C.
What is the InChIKey of (3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one?
The InChIKey is YPGHRVJJJBREBJ-WJKKMKAHSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-7-8-9-11-14(2)12-10-13-17(16(4)19)15(3)18-5/h6-13H,1-5H3/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?
(3E,5E,7E,9Z,11Z)-3-(C,N-dimethylcarbonimidoyl)-7-methyltrideca-3,5,7,9,11-pentaen-2-one has a molecular weight of 257.38 g/mol, XLogP of 4.23, 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 is sourced from PubChem (CID 143766588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).