(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate

C21H22O6 — CID 159395037

IUPAC(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
SMILESCC1(C)Oc2ccc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc2O1
InChIInChI=1S/C21H22O6/c1-20(2,3)19(23)25-14-8-6-13(7-9-14)18(22)24-15-10-11-16-17(12-15)27-21(4,5)26-16/h6-12H,1-5H3
InChIKeyLMPHRMWCJXQHHE-UHFFFAOYSA-N
MW370.40 g/mol
LogP4.36
Rot. Bonds3

About (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate

(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate (PubChem CID 159395037) has the molecular formula C21H22O6 and a molecular weight of 370.40 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
PubChem CID159395037
Molecular FormulaC21H22O6
Molecular Weight370.40 g/mol
Exact Mass370.14
IUPAC Name(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate
SMILESCC1(C)Oc2ccc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc2O1
InChIInChI=1S/C21H22O6/c1-20(2,3)19(23)25-14-8-6-13(7-9-14)18(22)24-15-10-11-16-17(12-15)27-21(4,5)26-16/h6-12H,1-5H3
InChIKeyLMPHRMWCJXQHHE-UHFFFAOYSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[tert-butyl(2-hydroxyethyl)amino]-5-[4-(2,2-dimethylpropanoyloxy)benzoyl]oxyphenyl] 4-(2,2-dimethylpropanoyloxy)benzoate
CID 70501430
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-methylbenzoate
CID 168599696
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]phenyl] 4-chlorobenzoate
CID 168599695
[4-(3-methoxy-3-oxopropanoyl)phenyl] 2,2-dimethylpropanoate
CID 20644319
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
(3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-7-yl) 4-bromobenzoate
CID 53304384
5-(4-butan-2-ylphenoxy)-2,2-dimethyl-1,3-benzodioxole;(2,2-dimethyl-1,3-benzodioxol-5-yl) 2-(4-butan-2-ylphenoxy)acetate;[4-[(2,2-dimethyl-1,3-benzodioxol-5-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 158404043
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
3',6'-bis(2,2-dimethylpropanoyloxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-4-carboxylic acid
CID 54515553
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate?
The IUPAC name of (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate (CID 159395037) is (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate.
What is the SMILES notation for (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate?
The canonical SMILES for (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate is CC1(C)Oc2ccc(OC(=O)c3ccc(OC(=O)C(C)(C)C)cc3)cc2O1.
What is the InChIKey of (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate?
The InChIKey is LMPHRMWCJXQHHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O6/c1-20(2,3)19(23)25-14-8-6-13(7-9-14)18(22)24-15-10-11-16-17(12-15)27-21(4,5)26-16/h6-12H,1-5H3.
What are the key properties of (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate?
(2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate has a molecular weight of 370.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-benzodioxol-5-yl) 4-(2,2-dimethylpropanoyloxy)benzoate is sourced from PubChem (CID 159395037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).