(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one

C17H23NO — CID 123870105

IUPAC(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC=C)C(C)=O
InChIInChI=1S/C17H23NO/c1-6-7-8-9-13(2)10-14(3)15(4)11-17(12-18)16(5)19/h6,8-12,17-18H,1,3,7H2,2,4-5H3/b9-8-,13-10-,15-11+,18-12+
InChIKeyOYOVWVTZXOFWFV-KNJYREFDSA-N
MW257.38 g/mol
LogP4.42
Rot. Bonds8

About (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one

(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one (PubChem CID 123870105) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one.

Molecular Properties

Compound Name(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one
PubChem CID123870105
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC=C)C(C)=O
InChIInChI=1S/C17H23NO/c1-6-7-8-9-13(2)10-14(3)15(4)11-17(12-18)16(5)19/h6,8-12,17-18H,1,3,7H2,2,4-5H3/b9-8-,13-10-,15-11+,18-12+
InChIKeyOYOVWVTZXOFWFV-KNJYREFDSA-N
XLogP4.42
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one?
The IUPAC name of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one (CID 123870105) is (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one.
What is the SMILES notation for (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one?
The canonical SMILES for (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one is [H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC=C)C(C)=O.
What is the InChIKey of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one?
The InChIKey is OYOVWVTZXOFWFV-KNJYREFDSA-N. The full InChI is InChI=1S/C17H23NO/c1-6-7-8-9-13(2)10-14(3)15(4)11-17(12-18)16(5)19/h6,8-12,17-18H,1,3,7H2,2,4-5H3/b9-8-,13-10-,15-11+,18-12+.
What are the key properties of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one?
(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one has a molecular weight of 257.38 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenetrideca-4,7,9,12-tetraen-2-one is sourced from PubChem (CID 123870105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).