ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate

C16H26O3 — CID 56840153

IUPACethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate
SMILESCCOC(=O)/C=C/C=C/CC/C=C/CCCC(C)O
InChIInChI=1S/C16H26O3/c1-3-19-16(18)14-12-10-8-6-4-5-7-9-11-13-15(2)17/h5,7-8,10,12,14-15,17H,3-4,6,9,11,13H2,1-2H3/b7-5+,10-8+,14-12+
InChIKeyPMBNLWKDWJQVFR-XTCIHRNASA-N
MW266.38 g/mol
LogP3.55
Rot. Bonds10

About ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate

ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate (PubChem CID 56840153) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate.

Molecular Properties

Compound Nameethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate
PubChem CID56840153
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Nameethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate
SMILESCCOC(=O)/C=C/C=C/CC/C=C/CCCC(C)O
InChIInChI=1S/C16H26O3/c1-3-19-16(18)14-12-10-8-6-4-5-7-9-11-13-15(2)17/h5,7-8,10,12,14-15,17H,3-4,6,9,11,13H2,1-2H3/b7-5+,10-8+,14-12+
InChIKeyPMBNLWKDWJQVFR-XTCIHRNASA-N
XLogP3.55
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate?
The IUPAC name of ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate (CID 56840153) is ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate.
What is the SMILES notation for ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate?
The canonical SMILES for ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate is CCOC(=O)/C=C/C=C/CC/C=C/CCCC(C)O.
What is the InChIKey of ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate?
The InChIKey is PMBNLWKDWJQVFR-XTCIHRNASA-N. The full InChI is InChI=1S/C16H26O3/c1-3-19-16(18)14-12-10-8-6-4-5-7-9-11-13-15(2)17/h5,7-8,10,12,14-15,17H,3-4,6,9,11,13H2,1-2H3/b7-5+,10-8+,14-12+.
What are the key properties of ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate?
ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate has a molecular weight of 266.38 g/mol, XLogP of 3.55, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,8E)-13-hydroxytetradeca-2,4,8-trienoate is sourced from PubChem (CID 56840153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).