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

C18H30O2 — CID 11119425

IUPACmethyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(19)20-5/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKeyRWFOWORQUNKNLT-IUBLYSDUSA-N
MW278.44 g/mol
LogP5.36
Rot. Bonds9

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

methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate (PubChem CID 11119425) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate.

Molecular Properties

Compound Namemethyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
PubChem CID11119425
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Namemethyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate
SMILESCOC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C18H30O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(19)20-5/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+
InChIKeyRWFOWORQUNKNLT-IUBLYSDUSA-N
XLogP5.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The IUPAC name of methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate (CID 11119425) is methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate.
What is the SMILES notation for methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The canonical SMILES for methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate is COC(=O)CC/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
The InChIKey is RWFOWORQUNKNLT-IUBLYSDUSA-N. The full InChI is InChI=1S/C18H30O2/c1-15(2)9-6-10-16(3)11-7-12-17(4)13-8-14-18(19)20-5/h9,11,13H,6-8,10,12,14H2,1-5H3/b16-11+,17-13+.
What are the key properties of methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate?
methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate has a molecular weight of 278.44 g/mol, XLogP of 5.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4E,8E)-5,9,13-trimethyltetradeca-4,8,12-trienoate is sourced from PubChem (CID 11119425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).