3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane

C24H29Cl3O7 — CID 159229486

IUPAC3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane
SMILESC.CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C.CC(=O)Oc1cc(C)cc(C(=O)O)c1C.ClCCl
InChIInChI=1S/C11H11ClO3.C11H12O4.CH2Cl2.CH4/c1-6-4-9(11(12)14)7(2)10(5-6)15-8(3)13;1-6-4-9(11(13)14)7(2)10(5-6)15-8(3)12;2-1-3;/h4-5H,1-3H3;4-5H,1-3H3,(H,13,14);1H2;1H4
InChIKeyKSSDWUKZVVNKOW-UHFFFAOYSA-N
MW535.85 g/mol
LogP6.59
Rot. Bonds4

About 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane

3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane (PubChem CID 159229486) has the molecular formula C24H29Cl3O7 and a molecular weight of 535.85 g/mol. Its IUPAC name is 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane.

Molecular Properties

Compound Name3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane
PubChem CID159229486
Molecular FormulaC24H29Cl3O7
Molecular Weight535.85 g/mol
Exact Mass534.10
IUPAC Name3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane
SMILESC.CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C.CC(=O)Oc1cc(C)cc(C(=O)O)c1C.ClCCl
InChIInChI=1S/C11H11ClO3.C11H12O4.CH2Cl2.CH4/c1-6-4-9(11(12)14)7(2)10(5-6)15-8(3)13;1-6-4-9(11(13)14)7(2)10(5-6)15-8(3)12;2-1-3;/h4-5H,1-3H3;4-5H,1-3H3,(H,13,14);1H2;1H4
InChIKeyKSSDWUKZVVNKOW-UHFFFAOYSA-N
XLogP6.59
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.85
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane?
The IUPAC name of 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane (CID 159229486) is 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane.
What is the SMILES notation for 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane?
The canonical SMILES for 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane is C.CC(=O)Oc1cc(C)cc(C(=O)Cl)c1C.CC(=O)Oc1cc(C)cc(C(=O)O)c1C.ClCCl.
What is the InChIKey of 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane?
The InChIKey is KSSDWUKZVVNKOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3.C11H12O4.CH2Cl2.CH4/c1-6-4-9(11(12)14)7(2)10(5-6)15-8(3)13;1-6-4-9(11(13)14)7(2)10(5-6)15-8(3)12;2-1-3;/h4-5H,1-3H3;4-5H,1-3H3,(H,13,14);1H2;1H4.
What are the key properties of 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane?
3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane has a molecular weight of 535.85 g/mol, XLogP of 6.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2,5-dimethylbenzoic acid;(3-carbonochloridoyl-2,5-dimethylphenyl) acetate;dichloromethane;methane is sourced from PubChem (CID 159229486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).