tris((Z)-hexadec-9-enoic acid);scandium

C48H90O6Sc — CID 155704201

IUPACtris((Z)-hexadec-9-enoic acid);scandium
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.[Sc]
InChIInChI=1S/3C16H30O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*7-8H,2-6,9-15H2,1H3,(H,17,18);/b3*8-7-;
InChIKeyKASMPNYDMCCALI-LWTKGLMZSA-N
MW808.20 g/mol
LogP15.98
Rot. Bonds39

About tris((Z)-hexadec-9-enoic acid);scandium

tris((Z)-hexadec-9-enoic acid);scandium (PubChem CID 155704201) has the molecular formula C48H90O6Sc and a molecular weight of 808.20 g/mol. Its IUPAC name is tris((Z)-hexadec-9-enoic acid);scandium.

Molecular Properties

Compound Nametris((Z)-hexadec-9-enoic acid);scandium
PubChem CID155704201
Molecular FormulaC48H90O6Sc
Molecular Weight808.20 g/mol
Exact Mass807.63
IUPAC Nametris((Z)-hexadec-9-enoic acid);scandium
SMILESCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.[Sc]
InChIInChI=1S/3C16H30O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*7-8H,2-6,9-15H2,1H3,(H,17,18);/b3*8-7-;
InChIKeyKASMPNYDMCCALI-LWTKGLMZSA-N
XLogP15.98
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds39
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.20
LogP ≤ 515.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

triacont-6-enoic acid
CID 169276816
(E)-hexadec-8-enoic acid
CID 6430788
hexadec-9-enoic acid;(Z)-hexadec-9-enoic acid
CID 87100136
(Z)-hexadec-9-enoic acid;octadecanoic acid;(Z)-octadec-9-enoic acid
CID 157299242
octadecane;octadec-9-enoic acid
CID 158603673
decanoic acid;octadec-9-enoic acid
CID 173212255
(Z)-pentadec-6-enoic acid
CID 13128939
(Z)-(1613C)hexadec-9-enoic acid
CID 171379046
(E)-nonadec-7-enoic acid
CID 5312514
(7Z,15Z)-docosa-7,15-dienoic acid
CID 52921832
(23E,29E)-heptatriaconta-23,29-dienoic acid
CID 87652352
docosanoic acid;(Z)-icos-9-enoic acid
CID 159601642

Frequently Asked Questions

What is the IUPAC name of tris((Z)-hexadec-9-enoic acid);scandium?
The IUPAC name of tris((Z)-hexadec-9-enoic acid);scandium (CID 155704201) is tris((Z)-hexadec-9-enoic acid);scandium.
What is the SMILES notation for tris((Z)-hexadec-9-enoic acid);scandium?
The canonical SMILES for tris((Z)-hexadec-9-enoic acid);scandium is CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.CCCCCC/C=C\CCCCCCCC(=O)O.[Sc].
What is the InChIKey of tris((Z)-hexadec-9-enoic acid);scandium?
The InChIKey is KASMPNYDMCCALI-LWTKGLMZSA-N. The full InChI is InChI=1S/3C16H30O2.Sc/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;/h3*7-8H,2-6,9-15H2,1H3,(H,17,18);/b3*8-7-;.
What are the key properties of tris((Z)-hexadec-9-enoic acid);scandium?
tris((Z)-hexadec-9-enoic acid);scandium has a molecular weight of 808.20 g/mol, XLogP of 15.98, 39 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-hexadec-9-enoic acid);scandium is sourced from PubChem (CID 155704201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).