ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate

C16H26O3 — CID 11821561

IUPACethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CC/C=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/b14-10+
InChIKeyNNGNVDPEUNRSJJ-GXDHUFHOSA-N
MW266.38 g/mol
LogP3.98
Rot. Bonds9

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

ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate (PubChem CID 11821561) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
PubChem CID11821561
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CC/C=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/b14-10+
InChIKeyNNGNVDPEUNRSJJ-GXDHUFHOSA-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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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The IUPAC name of ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate (CID 11821561) is ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The canonical SMILES for ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate is CCOC(=O)CC(=O)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
The InChIKey is NNGNVDPEUNRSJJ-GXDHUFHOSA-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/b14-10+.
What are the key properties of ethyl (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate?
ethyl (6E)-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 (6E)-7,11-dimethyl-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 11821561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).