ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate

C20H32O3 — CID 87449990

IUPACethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CC/C=C(/CC=C(C)C)CCC=C(C)C
InChIInChI=1S/C20H32O3/c1-6-23-20(22)15-19(21)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b18-11+
InChIKeyLLQIPVRSUIUJQW-WOJGMQOQSA-N
MW320.47 g/mol
LogP5.32
Rot. Bonds11

About ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate

ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate (PubChem CID 87449990) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate.

Molecular Properties

Compound Nameethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate
PubChem CID87449990
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Nameethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate
SMILESCCOC(=O)CC(=O)CC/C=C(/CC=C(C)C)CCC=C(C)C
InChIInChI=1S/C20H32O3/c1-6-23-20(22)15-19(21)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b18-11+
InChIKeyLLQIPVRSUIUJQW-WOJGMQOQSA-N
XLogP5.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.32
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)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate?
The IUPAC name of ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate (CID 87449990) is ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate.
What is the SMILES notation for ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate?
The canonical SMILES for ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate is CCOC(=O)CC(=O)CC/C=C(/CC=C(C)C)CCC=C(C)C.
What is the InChIKey of ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate?
The InChIKey is LLQIPVRSUIUJQW-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H32O3/c1-6-23-20(22)15-19(21)12-8-11-18(14-13-17(4)5)10-7-9-16(2)3/h9,11,13H,6-8,10,12,14-15H2,1-5H3/b18-11+.
What are the key properties of ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate?
ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate has a molecular weight of 320.47 g/mol, XLogP of 5.32, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-11-methyl-7-(3-methylbut-2-enyl)-3-oxododeca-6,10-dienoate is sourced from PubChem (CID 87449990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).