(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one

C15H25NO — CID 143367342

IUPAC(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one
SMILESC=CCCC/C=C/C(=C\NC)C(=O)CCCC
InChIInChI=1S/C15H25NO/c1-4-6-8-9-10-11-14(13-16-3)15(17)12-7-5-2/h4,10-11,13,16H,1,5-9,12H2,2-3H3/b11-10+,14-13+
InChIKeyYIJLFTOBUATXIS-IWCZYTNJSA-N
MW235.37 g/mol
LogP3.76
Rot. Bonds10

About (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one

(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one (PubChem CID 143367342) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one.

Molecular Properties

Compound Name(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one
PubChem CID143367342
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one
SMILESC=CCCC/C=C/C(=C\NC)C(=O)CCCC
InChIInChI=1S/C15H25NO/c1-4-6-8-9-10-11-14(13-16-3)15(17)12-7-5-2/h4,10-11,13,16H,1,5-9,12H2,2-3H3/b11-10+,14-13+
InChIKeyYIJLFTOBUATXIS-IWCZYTNJSA-N
XLogP3.76
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

tetradeca-6,8,13-trien-5-one
CID 141346589
2-methyl-1-(methylamino)hept-1-en-3-one
CID 71321613
hexadec-15-en-5-one
CID 91482743
(Z)-dec-5-ene;hex-1-ene
CID 141304086
acetic acid;(8Z)-tetradeca-1,8-diene
CID 175396356
prop-2-enyl oct-2-enoate
CID 3023736
(6E,10Z)-hexadeca-1,6,10-triene
CID 5365621
tricosa-1,6-diene
CID 175196703
(1Z,3E)-N,2-dimethylocta-1,3-dien-1-amine
CID 138648930
methyl (5E)-undeca-5,10-dienoate
CID 102118350
acetic acid;ethene;hex-1-ene
CID 174309563
octa-2,7-dienamide
CID 166513974

Frequently Asked Questions

What is the IUPAC name of (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one?
The IUPAC name of (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one (CID 143367342) is (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one.
What is the SMILES notation for (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one?
The canonical SMILES for (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one is C=CCCC/C=C/C(=C\NC)C(=O)CCCC.
What is the InChIKey of (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one?
The InChIKey is YIJLFTOBUATXIS-IWCZYTNJSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-6-8-9-10-11-14(13-16-3)15(17)12-7-5-2/h4,10-11,13,16H,1,5-9,12H2,2-3H3/b11-10+,14-13+.
What are the key properties of (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one?
(6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one has a molecular weight of 235.37 g/mol, XLogP of 3.76, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,7E)-6-(methylaminomethylidene)trideca-7,12-dien-5-one is sourced from PubChem (CID 143367342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).