ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate

C21H36O3 — CID 11809858

IUPACethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate
SMILESCCOC(=O)CCCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O3/c1-6-24-21(23)15-9-14-20(22)16-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,16,20,22H,6-9,11,13-15H2,1-5H3/b18-12+,19-16+
InChIKeyFIRQHTHHWQNUJJ-WBLKYFKXSA-N
MW336.52 g/mol
LogP5.50
Rot. Bonds12

About ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate

ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate (PubChem CID 11809858) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate.

Molecular Properties

Compound Nameethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate
PubChem CID11809858
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Nameethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate
SMILESCCOC(=O)CCCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C21H36O3/c1-6-24-21(23)15-9-14-20(22)16-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,16,20,22H,6-9,11,13-15H2,1-5H3/b18-12+,19-16+
InChIKeyFIRQHTHHWQNUJJ-WBLKYFKXSA-N
XLogP5.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate?
The IUPAC name of ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate (CID 11809858) is ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate.
What is the SMILES notation for ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate?
The canonical SMILES for ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate is CCOC(=O)CCCC(O)/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate?
The InChIKey is FIRQHTHHWQNUJJ-WBLKYFKXSA-N. The full InChI is InChI=1S/C21H36O3/c1-6-24-21(23)15-9-14-20(22)16-19(5)13-8-12-18(4)11-7-10-17(2)3/h10,12,16,20,22H,6-9,11,13-15H2,1-5H3/b18-12+,19-16+.
What are the key properties of ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate?
ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate has a molecular weight of 336.52 g/mol, XLogP of 5.50, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E,10E)-5-hydroxy-7,11,15-trimethylhexadeca-6,10,14-trienoate is sourced from PubChem (CID 11809858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).