nonacosyl 3,4,5-trihydroxybenzoate

C36H64O5 — CID 155658410

IUPACnonacosyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C36H64O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-41-36(40)32-30-33(37)35(39)34(38)31-32/h30-31,37-39H,2-29H2,1H3
InChIKeyYIFBJABMIHYDDF-UHFFFAOYSA-N
MW576.90 g/mol
LogP11.51
Rot. Bonds29

About nonacosyl 3,4,5-trihydroxybenzoate

nonacosyl 3,4,5-trihydroxybenzoate (PubChem CID 155658410) has the molecular formula C36H64O5 and a molecular weight of 576.90 g/mol. Its IUPAC name is nonacosyl 3,4,5-trihydroxybenzoate.

Molecular Properties

Compound Namenonacosyl 3,4,5-trihydroxybenzoate
PubChem CID155658410
Molecular FormulaC36H64O5
Molecular Weight576.90 g/mol
Exact Mass576.48
IUPAC Namenonacosyl 3,4,5-trihydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1
InChIInChI=1S/C36H64O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-41-36(40)32-30-33(37)35(39)34(38)31-32/h30-31,37-39H,2-29H2,1H3
InChIKeyYIFBJABMIHYDDF-UHFFFAOYSA-N
XLogP11.51
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.90
LogP ≤ 511.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

dodecan-1-ol;dodecyl 3,4,5-trihydroxybenzoate
CID 142060998
6-(3,4,5-trihydroxybenzoyl)oxyhexyl 3,4,5-trihydroxybenzoate
CID 22895394
docosyl 3,4,5-trihydroxybenzoate;iron(2+);bis(octadecanoate)
CID 173397250
docosyl 3,4,5-trihydroxybenzoate;iron;octadecanoic acid
CID 88631477
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
propyl 3,4,5-trihydroxybenzoate
CID 4947
dodecyl 3-dodecanoyloxy-4,5-dihydroxybenzoate
CID 86082975
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
sodium;hydride;propyl 3,4,5-trihydroxybenzoate
CID 173298616

Frequently Asked Questions

What is the IUPAC name of nonacosyl 3,4,5-trihydroxybenzoate?
The IUPAC name of nonacosyl 3,4,5-trihydroxybenzoate (CID 155658410) is nonacosyl 3,4,5-trihydroxybenzoate.
What is the SMILES notation for nonacosyl 3,4,5-trihydroxybenzoate?
The canonical SMILES for nonacosyl 3,4,5-trihydroxybenzoate is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)c1cc(O)c(O)c(O)c1.
What is the InChIKey of nonacosyl 3,4,5-trihydroxybenzoate?
The InChIKey is YIFBJABMIHYDDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H64O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-41-36(40)32-30-33(37)35(39)34(38)31-32/h30-31,37-39H,2-29H2,1H3.
What are the key properties of nonacosyl 3,4,5-trihydroxybenzoate?
nonacosyl 3,4,5-trihydroxybenzoate has a molecular weight of 576.90 g/mol, XLogP of 11.51, 29 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for nonacosyl 3,4,5-trihydroxybenzoate is sourced from PubChem (CID 155658410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).