ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate

C25H40O3 — CID 58792354

IUPACethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate
SMILESCCOC(=O)CC(=O)CC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O3/c1-7-28-25(27)19-24(26)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3/b22-13+,23-15-
InChIKeyDMGZDTWLZSJVFY-XJZCQYRTSA-N
MW388.59 g/mol
LogP7.04
Rot. Bonds14

About ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate

ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate (PubChem CID 58792354) has the molecular formula C25H40O3 and a molecular weight of 388.59 g/mol. Its IUPAC name is ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate.

Molecular Properties

Compound Nameethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate
PubChem CID58792354
Molecular FormulaC25H40O3
Molecular Weight388.59 g/mol
Exact Mass388.30
IUPAC Nameethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate
SMILESCCOC(=O)CC(=O)CC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C25H40O3/c1-7-28-25(27)19-24(26)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3/b22-13+,23-15-
InChIKeyDMGZDTWLZSJVFY-XJZCQYRTSA-N
XLogP7.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.59
LogP ≤ 57.04
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 (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate?
The IUPAC name of ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate (CID 58792354) is ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate.
What is the SMILES notation for ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate?
The canonical SMILES for ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate is CCOC(=O)CC(=O)CC/C=C(\CC=C(C)C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate?
The InChIKey is DMGZDTWLZSJVFY-XJZCQYRTSA-N. The full InChI is InChI=1S/C25H40O3/c1-7-28-25(27)19-24(26)16-10-15-23(18-17-21(4)5)14-9-13-22(6)12-8-11-20(2)3/h11,13,15,17H,7-10,12,14,16,18-19H2,1-6H3/b22-13+,23-15-.
What are the key properties of ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate?
ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate has a molecular weight of 388.59 g/mol, XLogP of 7.04, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6Z,10E)-11,15-dimethyl-7-(3-methylbut-2-enyl)-3-oxohexadeca-6,10,14-trienoate is sourced from PubChem (CID 58792354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).