methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

C20H32O3 — CID 54245426

IUPACmethyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
SMILESCOC(=O)CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C20H32O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(21)15-20(22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3
InChIKeyQSYKDUWCAHRZCC-UHFFFAOYSA-N
MW320.47 g/mol
LogP5.32
Rot. Bonds11

About methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate

methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate (PubChem CID 54245426) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate.

Molecular Properties

Compound Namemethyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
PubChem CID54245426
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate
SMILESCOC(=O)CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C20H32O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(21)15-20(22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3
InChIKeyQSYKDUWCAHRZCC-UHFFFAOYSA-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 methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The IUPAC name of methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate (CID 54245426) is methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate.
What is the SMILES notation for methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The canonical SMILES for methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate is COC(=O)CC(=O)CCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
The InChIKey is QSYKDUWCAHRZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32O3/c1-16(2)9-6-10-17(3)11-7-12-18(4)13-8-14-19(21)15-20(22)23-5/h9,11,13H,6-8,10,12,14-15H2,1-5H3.
What are the key properties of methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate?
methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate 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 methyl 7,11,15-trimethyl-3-oxohexadeca-6,10,14-trienoate is sourced from PubChem (CID 54245426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).