3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid

C12H10Cl2O6 — CID 170987477

IUPAC3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
SMILESCC(=O)Oc1c(C)c(OC(C)=O)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H10Cl2O6/c1-4-10(19-5(2)15)8(13)7(12(17)18)9(14)11(4)20-6(3)16/h1-3H3,(H,17,18)
InChIKeyNKZYKICCDWAPKW-UHFFFAOYSA-N
MW321.11 g/mol
LogP2.85
Rot. Bonds3

About 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid

3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid (PubChem CID 170987477) has the molecular formula C12H10Cl2O6 and a molecular weight of 321.11 g/mol. Its IUPAC name is 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid.

Molecular Properties

Compound Name3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
PubChem CID170987477
Molecular FormulaC12H10Cl2O6
Molecular Weight321.11 g/mol
Exact Mass319.99
IUPAC Name3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid
SMILESCC(=O)Oc1c(C)c(OC(C)=O)c(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C12H10Cl2O6/c1-4-10(19-5(2)15)8(13)7(12(17)18)9(14)11(4)20-6(3)16/h1-3H3,(H,17,18)
InChIKeyNKZYKICCDWAPKW-UHFFFAOYSA-N
XLogP2.85
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-acetyloxy-3,4,5,6-tetrachlorophenyl) acetate
CID 619084
2-acetyloxy-3-chloro-4,5-dimethylbenzoic acid
CID 50882921
(2,3,4,5,6-pentamethylphenyl) acetate
CID 12655239
3,5-dichloro-2,6-dimethoxy-4-methylbenzoic acid
CID 13202156
3,5-dichloro-2,4,6-trimethylbenzoic acid
CID 82645725
2,5-dichloro-3,4,6-trimethylbenzoic acid
CID 20648398
3-acetyloxy-2-chloro-5-methyl-4-methylsulfonylbenzoic acid
CID 151228917
(2,3-dichloro-6-methylphenyl) acetate
CID 59058146
3,5-dichloro-2,6-dihydroxy-4-methylbenzoic acid
CID 3056891
3,5,6-trichlorobenzene-1,2,4-tricarboxylic acid
CID 13084164
3,4,5,6,7,8-hexachloro-2-methylnaphthalene-1-carboxylic acid
CID 57039695
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745

Frequently Asked Questions

What is the IUPAC name of 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid?
The IUPAC name of 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid (CID 170987477) is 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid.
What is the SMILES notation for 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid?
The canonical SMILES for 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid is CC(=O)Oc1c(C)c(OC(C)=O)c(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid?
The InChIKey is NKZYKICCDWAPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2O6/c1-4-10(19-5(2)15)8(13)7(12(17)18)9(14)11(4)20-6(3)16/h1-3H3,(H,17,18).
What are the key properties of 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid?
3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid has a molecular weight of 321.11 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diacetyloxy-2,6-dichloro-4-methylbenzoic acid is sourced from PubChem (CID 170987477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).