ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate

C15H24O3 — CID 11448137

IUPACethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
SMILESC=CCC/C=C(\C)CCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-5-7-8-9-12(3)10-11-14(16)13(4)15(17)18-6-2/h5,9,13H,1,6-8,10-11H2,2-4H3/b12-9+
InChIKeyQLXQCOACUDRAMO-FMIVXFBMSA-N
MW252.35 g/mol
LogP3.45
Rot. Bonds9

About ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate

ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate (PubChem CID 11448137) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
PubChem CID11448137
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate
SMILESC=CCC/C=C(\C)CCC(=O)C(C)C(=O)OCC
InChIInChI=1S/C15H24O3/c1-5-7-8-9-12(3)10-11-14(16)13(4)15(17)18-6-2/h5,9,13H,1,6-8,10-11H2,2-4H3/b12-9+
InChIKeyQLXQCOACUDRAMO-FMIVXFBMSA-N
XLogP3.45
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl (6E,10E)-12-bromo-2,6,10-trimethyl-3-oxododeca-6,10-dienoate
CID 23584812
methyl 4-methylnona-4,8-dienoate
CID 71333092
ethyl 2,6-dimethyl-3-oxoheptanoate
CID 121220972
diethyl 2-methyl-3-oxoheptanedioate
CID 121013534
ethyl 2,6-dimethyl-9-oxonon-5-enoate
CID 165357841
ethyl (6E,10E)-2-chloro-6,10-dimethyl-3-oxopentadeca-6,10-dien-14-ynoate
CID 122380460
prop-2-enyl 2-methyl-3-oxopentanoate
CID 11805176
diethyl 2-methylpropanedioate;zirconium
CID 174876844
bis(but-3-enyl) 2-methylpropanedioate
CID 90481204
(5Z)-12-(2-ethoxyethoxy)-6,10-dimethyldodeca-1,5-diene
CID 162701551
methyl (5E,9E,13E)-5,9,13-trimethyloctadeca-5,9,13,17-tetraenoate
CID 10544590
ethyl 2-chloro-3-oxonon-8-enoate
CID 14175058

Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate?
The IUPAC name of ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate (CID 11448137) is ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate?
The canonical SMILES for ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate is C=CCC/C=C(\C)CCC(=O)C(C)C(=O)OCC.
What is the InChIKey of ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate?
The InChIKey is QLXQCOACUDRAMO-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H24O3/c1-5-7-8-9-12(3)10-11-14(16)13(4)15(17)18-6-2/h5,9,13H,1,6-8,10-11H2,2-4H3/b12-9+.
What are the key properties of ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate?
ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate has a molecular weight of 252.35 g/mol, XLogP of 3.45, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-2,6-dimethyl-3-oxoundeca-6,10-dienoate is sourced from PubChem (CID 11448137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).