(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one

C16H23NO — CID 123926714

IUPAC(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(C)=O
InChIInChI=1S/C16H23NO/c1-6-7-8-12(2)9-13(3)14(4)10-16(11-17)15(5)18/h7-11,16-17H,3,6H2,1-2,4-5H3/b8-7-,12-9-,14-10+,17-11+
InChIKeyTUSXQUNSMSQYNH-FGQIHMAQSA-N
MW245.37 g/mol
LogP4.26
Rot. Bonds7

About (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one

(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one (PubChem CID 123926714) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one.

Molecular Properties

Compound Name(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one
PubChem CID123926714
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one
SMILES[H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(C)=O
InChIInChI=1S/C16H23NO/c1-6-7-8-12(2)9-13(3)14(4)10-16(11-17)15(5)18/h7-11,16-17H,3,6H2,1-2,4-5H3/b8-7-,12-9-,14-10+,17-11+
InChIKeyTUSXQUNSMSQYNH-FGQIHMAQSA-N
XLogP4.26
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-methylidenedodeca-4,7,9-trien-2-one?
The IUPAC name of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one (CID 123926714) is (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one.
What is the SMILES notation for (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one?
The canonical SMILES for (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one is [H]/N=C/C(/C=C(\C)C(=C)/C=C(C)\C=C/CC)C(C)=O.
What is the InChIKey of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one?
The InChIKey is TUSXQUNSMSQYNH-FGQIHMAQSA-N. The full InChI is InChI=1S/C16H23NO/c1-6-7-8-12(2)9-13(3)14(4)10-16(11-17)15(5)18/h7-11,16-17H,3,6H2,1-2,4-5H3/b8-7-,12-9-,14-10+,17-11+.
What are the key properties of (4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one?
(4E,7Z,9Z)-3-methanimidoyl-5,8-dimethyl-6-methylidenedodeca-4,7,9-trien-2-one has a molecular weight of 245.37 g/mol, XLogP of 4.26, 7 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-methylidenedodeca-4,7,9-trien-2-one is sourced from PubChem (CID 123926714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).