ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate

C16H26O3 — CID 54120364

IUPACethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h8,10H,5-7,9,11-12H2,1-4H3
InChIKeyNNGNVDPEUNRSJJ-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.98
Rot. Bonds9

About ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate

ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate (PubChem CID 54120364) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
PubChem CID54120364
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C16H26O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h8,10H,5-7,9,11-12H2,1-4H3
InChIKeyNNGNVDPEUNRSJJ-UHFFFAOYSA-N
XLogP3.98
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (6E,10E)-7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
CID 10969697
ethyl (6Z)-7,11-dimethyl-3-oxododeca-6,10-dienoate
CID 11086708
ethyl (4Z,8Z,12Z,16Z,20Z,24Z,28Z,32Z,36Z,40Z,44Z,48E,52E)-5,9,13,17,21,25,29,33,37,41,45,49,53,57-tetradecamethyloctapentaconta-4,8,12,16,20,24,28,32,36,40,44,48,52,56-tetradecaenoate
CID 11491628
7,11-dimethyl-3-oxododeca-6,10-dienoic acid
CID 71333058
ethyl (2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoate
CID 5366011
ethyl 3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenoate
CID 57102795
ethyl (2E,6E,10E,14E)-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenoate
CID 53482566
ethyl (Z)-5-methylhept-4-enoate
CID 11116490
ethyl 11-methyl-7-oxododec-10-enoate
CID 71388435
ethyl N-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]carbamate
CID 53467733
ethyl (2E,6E,10E,14E)-2,3,7,11,15,19-hexamethylicosa-2,6,10,14,18-pentaenoate
CID 88897643
ethyl (E)-6-methyl-3-oxooct-6-enoate
CID 10798015

Frequently Asked Questions

What is the IUPAC name of ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate (CID 54120364) is ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate is CCOC(=O)CC(=O)CCC=C(C)CCC=C(C)C.
What is the InChIKey of ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate?
The InChIKey is NNGNVDPEUNRSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-5-19-16(18)12-15(17)11-7-10-14(4)9-6-8-13(2)3/h8,10H,5-7,9,11-12H2,1-4H3.
What are the key properties of ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate?
ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate has a molecular weight of 266.38 g/mol, XLogP of 3.98, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7,11-dimethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 54120364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).