2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate

C21H24O4 — CID 6421945

IUPAC2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,3)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-13-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3
InChIKeyNXYYWLWWHCCUAL-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.29
Rot. Bonds6

About 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate

2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate (PubChem CID 6421945) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
PubChem CID6421945
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate
SMILESCC(C)(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1
InChIInChI=1S/C21H24O4/c1-21(2,3)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-13-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3
InChIKeyNXYYWLWWHCCUAL-UHFFFAOYSA-N
XLogP4.29
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

potassium 2-(2,2-dimethylpropoxycarbonyl)benzoate
CID 131740285
2-phenylethyl 2-hydroxy-3-methylbenzoate
CID 15349136
2-phenylethyl 2-acetamidobenzoate
CID 150228635
2,2-dimethylpropyl 2-bromobenzoate
CID 603297
2-phenylethyl 2-formylbenzoate
CID 10587030
2-phenylethyl 2-butoxybenzoate
CID 141306389
bis(4,4-dimethylpentyl) benzene-1,2-dicarboxylate
CID 69016024
tert-butyl carbamate;2-phenylethyl carbamate
CID 142108258
1-O-nonyl 2-O-(3-phenylpropyl) benzene-1,2-dicarboxylate
CID 6422370
2-(2,2-dihydroxypropoxycarbonyl)benzoic acid
CID 172836525
2-phenylethyl acetate
CID 7654
2-phenylethyl 2,3,3-trimethylbutanoate
CID 118040086

Frequently Asked Questions

What is the IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate?
The IUPAC name of 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate (CID 6421945) is 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate.
What is the SMILES notation for 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate?
The canonical SMILES for 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate is CC(C)(C)COC(=O)c1ccccc1C(=O)OCCc1ccccc1.
What is the InChIKey of 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate?
The InChIKey is NXYYWLWWHCCUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-21(2,3)15-25-20(23)18-12-8-7-11-17(18)19(22)24-14-13-16-9-5-4-6-10-16/h4-12H,13-15H2,1-3H3.
What are the key properties of 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate?
2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate has a molecular weight of 340.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(2,2-dimethylpropyl) 1-O-(2-phenylethyl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 6421945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).