(E)-triacont-15-enoate

C30H57O2- — CID 59800253

IUPAC(E)-triacont-15-enoate
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C30H58O2/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/h15-16H,2-14,17-29H2,1H3,(H,31,32)/p-1/b16-15+
InChIKeyYJDXFJDAJBRPTB-FOCLMDBBSA-M
MW449.78 g/mol
LogP9.45
Rot. Bonds27

About (E)-triacont-15-enoate

(E)-triacont-15-enoate (PubChem CID 59800253) has the molecular formula C30H57O2- and a molecular weight of 449.78 g/mol. Its IUPAC name is (E)-triacont-15-enoate.

Molecular Properties

Compound Name(E)-triacont-15-enoate
PubChem CID59800253
Molecular FormulaC30H57O2-
Molecular Weight449.78 g/mol
Exact Mass449.44
IUPAC Name(E)-triacont-15-enoate
SMILESCCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C30H58O2/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/h15-16H,2-14,17-29H2,1H3,(H,31,32)/p-1/b16-15+
InChIKeyYJDXFJDAJBRPTB-FOCLMDBBSA-M
XLogP9.45
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.78
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
tris((Z)-icos-9-enoate);scandium(3+)
CID 175691845
holmium(3+);tris((Z)-octadec-9-enoate)
CID 173065426
copper bis((Z)-octadec-11-enoate)
CID 175691872
copper bis((Z)-octadec-9-enoate)
CID 6436661
erbium(3+);tris((Z)-octadec-11-enoate)
CID 175691885
potassium (E)-(1,2,3,7,8-13C5)octadec-9-enoate
CID 71309848
iron(3+);(Z)-octadec-9-enoate
CID 22297787
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654
tris((Z)-icos-9-enoate);indium(3+)
CID 175691542

Frequently Asked Questions

What is the IUPAC name of (E)-triacont-15-enoate?
The IUPAC name of (E)-triacont-15-enoate (CID 59800253) is (E)-triacont-15-enoate.
What is the SMILES notation for (E)-triacont-15-enoate?
The canonical SMILES for (E)-triacont-15-enoate is CCCCCCCCCCCCCC/C=C/CCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of (E)-triacont-15-enoate?
The InChIKey is YJDXFJDAJBRPTB-FOCLMDBBSA-M. The full InChI is InChI=1S/C30H58O2/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/h15-16H,2-14,17-29H2,1H3,(H,31,32)/p-1/b16-15+.
What are the key properties of (E)-triacont-15-enoate?
(E)-triacont-15-enoate has a molecular weight of 449.78 g/mol, XLogP of 9.45, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-triacont-15-enoate is sourced from PubChem (CID 59800253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).