methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate

C16H22O3 — CID 10084072

IUPACmethyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate
SMILESCOC(=O)C(/C=C/C=C(\C)CCC=C(C)C)=C/C=O
InChIInChI=1S/C16H22O3/c1-13(2)7-5-8-14(3)9-6-10-15(11-12-17)16(18)19-4/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+
InChIKeyOWXUZBBQAHBAKG-KYPPLYASSA-N
MW262.35 g/mol
LogP3.53
Rot. Bonds7

About methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate

methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate (PubChem CID 10084072) has the molecular formula C16H22O3 and a molecular weight of 262.35 g/mol. Its IUPAC name is methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate.

Molecular Properties

Compound Namemethyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate
PubChem CID10084072
Molecular FormulaC16H22O3
Molecular Weight262.35 g/mol
Exact Mass262.16
IUPAC Namemethyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate
SMILESCOC(=O)C(/C=C/C=C(\C)CCC=C(C)C)=C/C=O
InChIInChI=1S/C16H22O3/c1-13(2)7-5-8-14(3)9-6-10-15(11-12-17)16(18)19-4/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+
InChIKeyOWXUZBBQAHBAKG-KYPPLYASSA-N
XLogP3.53
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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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Frequently Asked Questions

What is the IUPAC name of methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate?
The IUPAC name of methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate (CID 10084072) is methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate.
What is the SMILES notation for methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate?
The canonical SMILES for methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate is COC(=O)C(/C=C/C=C(\C)CCC=C(C)C)=C/C=O.
What is the InChIKey of methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate?
The InChIKey is OWXUZBBQAHBAKG-KYPPLYASSA-N. The full InChI is InChI=1S/C16H22O3/c1-13(2)7-5-8-14(3)9-6-10-15(11-12-17)16(18)19-4/h6-7,9-12H,5,8H2,1-4H3/b10-6+,14-9+,15-11+.
What are the key properties of methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate?
methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate has a molecular weight of 262.35 g/mol, XLogP of 3.53, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,3E,5E)-6,10-dimethyl-2-(2-oxoethylidene)undeca-3,5,9-trienoate is sourced from PubChem (CID 10084072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).