methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate

C20H32O3 — CID 11723544

IUPACmethyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C20H32O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19(18(5)21)20(22)23-6/h9,11,13,19H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyKILQHKQEUYPGOK-IUBLYSDUSA-N
MW320.47 g/mol
LogP5.17
Rot. Bonds10

About methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate

methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 11723544) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Namemethyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID11723544
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Namemethyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)=O
InChIInChI=1S/C20H32O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19(18(5)21)20(22)23-6/h9,11,13,19H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+
InChIKeyKILQHKQEUYPGOK-IUBLYSDUSA-N
XLogP5.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.47
LogP ≤ 55.17
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 (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 11723544) is methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate is COC(=O)C(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(C)=O.
What is the InChIKey of methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is KILQHKQEUYPGOK-IUBLYSDUSA-N. The full InChI is InChI=1S/C20H32O3/c1-15(2)9-7-10-16(3)11-8-12-17(4)13-14-19(18(5)21)20(22)23-6/h9,11,13,19H,7-8,10,12,14H2,1-6H3/b16-11+,17-13+.
What are the key properties of methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate?
methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 320.47 g/mol, XLogP of 5.17, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,8E)-2-acetyl-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 11723544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).