(16E)-octadeca-5,6,16-trienoic acid

C18H30O2 — CID 5312491

IUPAC(16E)-octadeca-5,6,16-trienoic acid
SMILESC/C=C/CCCCCCCCC=C=CCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+
InChIKeyIHBRXZJPXHXMCN-NSCUHMNNSA-N
MW278.44 g/mol
LogP5.65
Rot. Bonds13

About (16E)-octadeca-5,6,16-trienoic acid

(16E)-octadeca-5,6,16-trienoic acid (PubChem CID 5312491) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is (16E)-octadeca-5,6,16-trienoic acid.

Molecular Properties

Compound Name(16E)-octadeca-5,6,16-trienoic acid
PubChem CID5312491
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name(16E)-octadeca-5,6,16-trienoic acid
SMILESC/C=C/CCCCCCCCC=C=CCCCC(=O)O
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+
InChIKeyIHBRXZJPXHXMCN-NSCUHMNNSA-N
XLogP5.65
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

sodium;hept-5-enoic acid;hydride
CID 174384913
icosa-5,6,11,14,17-pentaenoic acid
CID 91490444
(11E,14E,17E)-icosa-5,6,11,14,17-pentaenoic acid
CID 87843466
(Z)-dodec-5-enedioic acid
CID 86751837
trideca-9,11-dienoic acid
CID 56613919
octacosa-20,23,26-trienoic acid
CID 169277364
nonacosa-21,24,27-trienoic acid
CID 169276996
(12Z,14Z)-hexadeca-12,14-dienoic acid
CID 118342328
henicosa-13,16,19-trienoic acid
CID 169277363
(8Z)-heptadeca-4,5,8-trienoic acid
CID 88698518
(9Z,30Z)-nonatriaconta-9,30-dienedioic acid
CID 151731001
(9Z,33Z)-dotetraconta-9,33-dienedioic acid
CID 87211353

Frequently Asked Questions

What is the IUPAC name of (16E)-octadeca-5,6,16-trienoic acid?
The IUPAC name of (16E)-octadeca-5,6,16-trienoic acid (CID 5312491) is (16E)-octadeca-5,6,16-trienoic acid.
What is the SMILES notation for (16E)-octadeca-5,6,16-trienoic acid?
The canonical SMILES for (16E)-octadeca-5,6,16-trienoic acid is C/C=C/CCCCCCCCC=C=CCCCC(=O)O.
What is the InChIKey of (16E)-octadeca-5,6,16-trienoic acid?
The InChIKey is IHBRXZJPXHXMCN-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h2-3,12,14H,4-11,15-17H2,1H3,(H,19,20)/b3-2+.
What are the key properties of (16E)-octadeca-5,6,16-trienoic acid?
(16E)-octadeca-5,6,16-trienoic acid has a molecular weight of 278.44 g/mol, XLogP of 5.65, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-octadeca-5,6,16-trienoic acid is sourced from PubChem (CID 5312491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).