triaconta-13,16,19-trienoic acid

C30H54O2 — CID 169277220

IUPACtriaconta-13,16,19-trienoic acid
SMILESCCCCCCCCCCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h11-12,14-15,17-18H,2-10,13,16,19-29H2,1H3,(H,31,32)
InChIKeyUQLSKUMLHKSSNK-UHFFFAOYSA-N
MW446.76 g/mol
LogP10.34
Rot. Bonds25

About triaconta-13,16,19-trienoic acid

triaconta-13,16,19-trienoic acid (PubChem CID 169277220) has the molecular formula C30H54O2 and a molecular weight of 446.76 g/mol. Its IUPAC name is triaconta-13,16,19-trienoic acid.

Molecular Properties

Compound Nametriaconta-13,16,19-trienoic acid
PubChem CID169277220
Molecular FormulaC30H54O2
Molecular Weight446.76 g/mol
Exact Mass446.41
IUPAC Nametriaconta-13,16,19-trienoic acid
SMILESCCCCCCCCCCC=CCC=CCC=CCCCCCCCCCCCC(=O)O
InChIInChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h11-12,14-15,17-18H,2-10,13,16,19-29H2,1H3,(H,31,32)
InChIKeyUQLSKUMLHKSSNK-UHFFFAOYSA-N
XLogP10.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds25
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.76
LogP ≤ 510.34
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

tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
heptacosa-14,17-dienoic acid
CID 169276989
octacosa-10,13,16-trienoic acid
CID 169277248
(9Z,12Z,15Z)-henicosa-9,12,15-trienoic acid
CID 14647994
(23Z,26Z)-tetratriaconta-23,26-dienoic acid
CID 165284032
(10E,13E)-nonadeca-10,13-dienoic acid
CID 5312516
triaconta-18,21-dienoic acid
CID 169276961
octacosa-15,18-dienoic acid
CID 169277492
(7Z)-docosa-7,10,13,16-tetraenoic acid
CID 87131782
(7Z,13Z,16Z)-docosa-7,13,16-trienoic acid
CID 52922002
(9Z,12Z,15Z,18Z)-tetracosa-9,12,15,18-tetraenoic acid
CID 52921800

Frequently Asked Questions

What is the IUPAC name of triaconta-13,16,19-trienoic acid?
The IUPAC name of triaconta-13,16,19-trienoic acid (CID 169277220) is triaconta-13,16,19-trienoic acid.
What is the SMILES notation for triaconta-13,16,19-trienoic acid?
The canonical SMILES for triaconta-13,16,19-trienoic acid is CCCCCCCCCCC=CCC=CCC=CCCCCCCCCCCCC(=O)O.
What is the InChIKey of triaconta-13,16,19-trienoic acid?
The InChIKey is UQLSKUMLHKSSNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30(31)32/h11-12,14-15,17-18H,2-10,13,16,19-29H2,1H3,(H,31,32).
What are the key properties of triaconta-13,16,19-trienoic acid?
triaconta-13,16,19-trienoic acid has a molecular weight of 446.76 g/mol, XLogP of 10.34, 25 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for triaconta-13,16,19-trienoic acid is sourced from PubChem (CID 169277220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).