8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one

C15H20ClNO — CID 123226002

IUPAC8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one
SMILESC=CC=C(Cl)C=C(C)CC(C)C(=O)C(=C)/C=N/C
InChIInChI=1S/C15H20ClNO/c1-6-7-14(16)9-11(2)8-12(3)15(18)13(4)10-17-5/h6-7,9-10,12H,1,4,8H2,2-3,5H3/b11-9?,14-7?,17-10+
InChIKeyGAKUVLDXUJSEPG-WPNWXFTKSA-N
MW265.78 g/mol
LogP4.09
Rot. Bonds7

About 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one

8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one (PubChem CID 123226002) has the molecular formula C15H20ClNO and a molecular weight of 265.78 g/mol. Its IUPAC name is 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one.

Molecular Properties

Compound Name8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one
PubChem CID123226002
Molecular FormulaC15H20ClNO
Molecular Weight265.78 g/mol
Exact Mass265.12
IUPAC Name8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one
SMILESC=CC=C(Cl)C=C(C)CC(C)C(=O)C(=C)/C=N/C
InChIInChI=1S/C15H20ClNO/c1-6-7-14(16)9-11(2)8-12(3)15(18)13(4)10-17-5/h6-7,9-10,12H,1,4,8H2,2-3,5H3/b11-9?,14-7?,17-10+
InChIKeyGAKUVLDXUJSEPG-WPNWXFTKSA-N
XLogP4.09
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.78
LogP ≤ 54.09
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

(3E)-6-methyl-3-(2-methyliminoethylidene)hept-1-en-4-one
CID 142960647
(3E)-7-methyl-3-(1-methyliminopropan-2-ylidene)dec-1-en-4-one
CID 177053925

Frequently Asked Questions

What is the IUPAC name of 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one?
The IUPAC name of 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one (CID 123226002) is 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one.
What is the SMILES notation for 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one?
The canonical SMILES for 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one is C=CC=C(Cl)C=C(C)CC(C)C(=O)C(=C)/C=N/C.
What is the InChIKey of 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one?
The InChIKey is GAKUVLDXUJSEPG-WPNWXFTKSA-N. The full InChI is InChI=1S/C15H20ClNO/c1-6-7-14(16)9-11(2)8-12(3)15(18)13(4)10-17-5/h6-7,9-10,12H,1,4,8H2,2-3,5H3/b11-9?,14-7?,17-10+.
What are the key properties of 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one?
8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one has a molecular weight of 265.78 g/mol, XLogP of 4.09, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-4,6-dimethyl-2-(methyliminomethyl)undeca-1,6,8,10-tetraen-3-one is sourced from PubChem (CID 123226002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).