docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)

C65H120FeO9 — CID 173397250

IUPACdocosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe+2]
InChIInChI=1S/C29H50O5.2C18H36O2.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;2*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*2-17H2,1H3,(H,19,20);/q;;;+2/p-2
InChIKeyHORUXRCQAHEGSO-UHFFFAOYSA-L
MW1101.51 g/mol
LogP18.78
Rot. Bonds54

About docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)

docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) (PubChem CID 173397250) has the molecular formula C65H120FeO9 and a molecular weight of 1101.51 g/mol. Its IUPAC name is docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate).

Molecular Properties

Compound Namedocosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
PubChem CID173397250
Molecular FormulaC65H120FeO9
Molecular Weight1101.51 g/mol
Exact Mass1100.83
IUPAC Namedocosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
SMILESCCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe+2]
InChIInChI=1S/C29H50O5.2C18H36O2.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;2*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*2-17H2,1H3,(H,19,20);/q;;;+2/p-2
InChIKeyHORUXRCQAHEGSO-UHFFFAOYSA-L
XLogP18.78
TPSA167.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds54
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.51
LogP ≤ 518.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) with MolForge

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Related Compounds

nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
propyl 3,4,5-trihydroxybenzoate
CID 4947
decyl 3,5-diaminobenzoate
CID 22501528
decyl 3,4-dihydroxybenzoate
CID 10063047
dodecyl 3,4,5-trihydroxybenzoate;3,4,5-trihydroxy-2-octylbenzoic acid
CID 135284944
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(2+);bis(octadecanoate)?
The IUPAC name of docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) (CID 173397250) is docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate).
What is the SMILES notation for docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)?
The canonical SMILES for docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) is CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.[Fe+2].
What is the InChIKey of docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)?
The InChIKey is HORUXRCQAHEGSO-UHFFFAOYSA-L. The full InChI is InChI=1S/C29H50O5.2C18H36O2.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;2*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*2-17H2,1H3,(H,19,20);/q;;;+2/p-2.
What are the key properties of docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)?
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) has a molecular weight of 1101.51 g/mol, XLogP of 18.78, 54 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate) is sourced from PubChem (CID 173397250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).