docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid

C47H86FeO7 — CID 88631477

IUPACdocosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe]
InChIInChI=1S/C29H50O5.C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30)28(32)27(31)24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h23-24,30-32H,2-22H2,1H3;2-17H2,1H3,(H,19,20);
InChIKeyLHZDAHYBRWSTPV-UHFFFAOYSA-N
MW819.04 g/mol
LogP15.11
Rot. Bonds38

About docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid

docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid (PubChem CID 88631477) has the molecular formula C47H86FeO7 and a molecular weight of 819.04 g/mol. Its IUPAC name is docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid.

Molecular Properties

Compound Namedocosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
PubChem CID88631477
Molecular FormulaC47H86FeO7
Molecular Weight819.04 g/mol
Exact Mass818.57
IUPAC Namedocosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe]
InChIInChI=1S/C29H50O5.C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30)28(32)27(31)24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h23-24,30-32H,2-22H2,1H3;2-17H2,1H3,(H,19,20);
InChIKeyLHZDAHYBRWSTPV-UHFFFAOYSA-N
XLogP15.11
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds38
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.04
LogP ≤ 515.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
tris((Z)-octadec-9-enoic acid);(3,4,5-trihydroxybenzoyl) 3,4,5-trihydroxybenzoate
CID 175867698
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
propyl 3,4,5-trihydroxybenzoate
CID 4947
decyl 3,4-dihydroxybenzoate
CID 10063047
ethyl 3,4,5-tridodecoxybenzoate;ethyl 3,4,5-trihydroxybenzoate
CID 159904194

Frequently Asked Questions

What is the IUPAC name of docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid?
The IUPAC name of docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid (CID 88631477) is docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid.
What is the SMILES notation for docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid?
The canonical SMILES for docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid is CCCCCCCCCCCCCCCCCC(=O)O.CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe].
What is the InChIKey of docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid?
The InChIKey is LHZDAHYBRWSTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O5.C18H36O2.Fe/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29(33)25-23-26(30)28(32)27(31)24-25;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h23-24,30-32H,2-22H2,1H3;2-17H2,1H3,(H,19,20);.
What are the key properties of docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid?
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid has a molecular weight of 819.04 g/mol, XLogP of 15.11, 38 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid is sourced from PubChem (CID 88631477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).