octadecyl 2,3,5-trichloro-6-hydroxybenzoate

C25H39Cl3O3 — CID 19774826

IUPACoctadecyl 2,3,5-trichloro-6-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C25H39Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)22-23(28)20(26)19-21(27)24(22)29/h19,29H,2-18H2,1H3
InChIKeySAGHNHJIAZGWEI-UHFFFAOYSA-N
MW493.94 g/mol
LogP9.77
Rot. Bonds18

About octadecyl 2,3,5-trichloro-6-hydroxybenzoate

octadecyl 2,3,5-trichloro-6-hydroxybenzoate (PubChem CID 19774826) has the molecular formula C25H39Cl3O3 and a molecular weight of 493.94 g/mol. Its IUPAC name is octadecyl 2,3,5-trichloro-6-hydroxybenzoate.

Molecular Properties

Compound Nameoctadecyl 2,3,5-trichloro-6-hydroxybenzoate
PubChem CID19774826
Molecular FormulaC25H39Cl3O3
Molecular Weight493.94 g/mol
Exact Mass492.20
IUPAC Nameoctadecyl 2,3,5-trichloro-6-hydroxybenzoate
SMILESCCCCCCCCCCCCCCCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl
InChIInChI=1S/C25H39Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)22-23(28)20(26)19-21(27)24(22)29/h19,29H,2-18H2,1H3
InChIKeySAGHNHJIAZGWEI-UHFFFAOYSA-N
XLogP9.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 59.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

octyl 3-amino-4,5-dichlorobenzoate
CID 63446891
1-chloropentane;2,3,5-trichloro-6-hydroxybenzoic acid
CID 175404331
triheptyl benzene-1,3,5-tricarboxylate
CID 139819124
trihexadecyl benzene-1,3,5-tricarboxylate
CID 130473305
nonacosyl 3,4,5-trihydroxybenzoate
CID 155658410
heptyl 3,4-dichlorobenzoate
CID 122397829
hexadecyl 2,5-dichlorobenzoate
CID 100931505
bis[3,4,6-trichloro-2-(6-methylnonoxycarbonyl)phenyl] oxalate
CID 87273334
1-O-dodecyl 4-O-(2,3,5,6-tetrachlorophenyl) butanedioate
CID 91701565
tetraundecyl benzene-1,2,3,4-tetracarboxylate
CID 141409401
tetraoctyl benzene-1,2,3,4-tetracarboxylate
CID 68783223
bis(6-heptoxycarbonylbenzene-1,2,3,4,5-pentacarboxylic acid);5-heptoxycarbonyl-6-nonoxycarbonylbenzene-1,2,3,4-tetracarboxylic acid
CID 175125870

Frequently Asked Questions

What is the IUPAC name of octadecyl 2,3,5-trichloro-6-hydroxybenzoate?
The IUPAC name of octadecyl 2,3,5-trichloro-6-hydroxybenzoate (CID 19774826) is octadecyl 2,3,5-trichloro-6-hydroxybenzoate.
What is the SMILES notation for octadecyl 2,3,5-trichloro-6-hydroxybenzoate?
The canonical SMILES for octadecyl 2,3,5-trichloro-6-hydroxybenzoate is CCCCCCCCCCCCCCCCCCOC(=O)c1c(O)c(Cl)cc(Cl)c1Cl.
What is the InChIKey of octadecyl 2,3,5-trichloro-6-hydroxybenzoate?
The InChIKey is SAGHNHJIAZGWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39Cl3O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-31-25(30)22-23(28)20(26)19-21(27)24(22)29/h19,29H,2-18H2,1H3.
What are the key properties of octadecyl 2,3,5-trichloro-6-hydroxybenzoate?
octadecyl 2,3,5-trichloro-6-hydroxybenzoate has a molecular weight of 493.94 g/mol, XLogP of 9.77, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octadecyl 2,3,5-trichloro-6-hydroxybenzoate is sourced from PubChem (CID 19774826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).