tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate

C68H112O15 — CID 175867698

IUPACtris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/3C18H34O2.C14H10O9/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-7-1-5(2-8(16)11(7)19)13(21)23-14(22)6-3-9(17)12(20)10(18)4-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-4,15-20H/b3*10-9-;
InChIKeyLKNGYLZUGAHQFD-GNOQXXQHSA-N
MW1169.63 g/mol
LogP19.24
Rot. Bonds47

About tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate

tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate (PubChem CID 175867698) has the molecular formula C68H112O15 and a molecular weight of 1169.63 g/mol. Its IUPAC name is tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Nametris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
PubChem CID175867698
Molecular FormulaC68H112O15
Molecular Weight1169.63 g/mol
Exact Mass1168.80
IUPAC Nametris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
InChIInChI=1S/3C18H34O2.C14H10O9/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-7-1-5(2-8(16)11(7)19)13(21)23-14(22)6-3-9(17)12(20)10(18)4-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-4,15-20H/b3*10-9-;
InChIKeyLKNGYLZUGAHQFD-GNOQXXQHSA-N
XLogP19.24
TPSA276.65 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds47
Heavy Atoms83
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.63
LogP ≤ 519.24
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(E)-undec-2-enyl] 3,4,5-trihydroxybenzoate
CID 24953498
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
tetradec-8-enoic acid
CID 54338786
docos-14-enoic acid
CID 54090186
(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

Frequently Asked Questions

What is the IUPAC name of tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate?
The IUPAC name of tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate (CID 175867698) is tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate.
What is the SMILES notation for tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate?
The canonical SMILES for tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate is CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(OC(=O)c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1.
What is the InChIKey of tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate?
The InChIKey is LKNGYLZUGAHQFD-GNOQXXQHSA-N. The full InChI is InChI=1S/3C18H34O2.C14H10O9/c3*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;15-7-1-5(2-8(16)11(7)19)13(21)23-14(22)6-3-9(17)12(20)10(18)4-6/h3*9-10H,2-8,11-17H2,1H3,(H,19,20);1-4,15-20H/b3*10-9-;.
What are the key properties of tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate?
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate has a molecular weight of 1169.63 g/mol, XLogP of 19.24, 47 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 175867698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).