4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid

C21H22O8 — CID 67409597

IUPAC4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
SMILESCC(C)(C)COC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4.C8H6O4/c1-13(2,3)8-17-12(16)10-6-4-9(5-7-10)11(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-7H,8H2,1-3H3,(H,14,15);1-4H,(H,9,10)(H,11,12)
InChIKeyGNDOCAYKCLFGGU-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.67
Rot. Bonds5

About 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid

4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid (PubChem CID 67409597) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid.

Molecular Properties

Compound Name4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
PubChem CID67409597
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
SMILESCC(C)(C)COC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1
InChIInChI=1S/C13H16O4.C8H6O4/c1-13(2,3)8-17-12(16)10-6-4-9(5-7-10)11(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-7H,8H2,1-3H3,(H,14,15);1-4H,(H,9,10)(H,11,12)
InChIKeyGNDOCAYKCLFGGU-UHFFFAOYSA-N
XLogP3.67
TPSA138.20 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
2,2-dimethylpropyl 4-(2,3-dimethylbutanoyl)benzoate
CID 138572836
4-[3-(4-carboxybenzoyl)oxy-2,2-dimethylpropoxy]carbonylbenzoate
CID 22561503
3-(2,2-dimethylpropoxycarbonyl)benzoic acid;hexane-1,6-diol
CID 69129332
ethyl 4-hydroxybenzoate;bis(4-hydroxybenzoic acid)
CID 162068565
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
3,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 22263417
2,5-bis(2,2-dimethylpropoxycarbonyl)benzenesulfonic acid
CID 87698380
4-prop-2-enoxycarbonylbenzoic acid
CID 18349855
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315
4-[2-[1,2-bis[(4-carboxybenzoyl)oxy]ethoxy]-2-(4-carboxybenzoyl)oxyethoxy]carbonylbenzoic acid
CID 22286643
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
CID 139815240

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid?
The IUPAC name of 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid (CID 67409597) is 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid.
What is the SMILES notation for 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid?
The canonical SMILES for 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid is CC(C)(C)COC(=O)c1ccc(C(=O)O)cc1.O=C(O)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid?
The InChIKey is GNDOCAYKCLFGGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4.C8H6O4/c1-13(2,3)8-17-12(16)10-6-4-9(5-7-10)11(14)15;9-7(10)5-1-2-6(4-3-5)8(11)12/h4-7H,8H2,1-3H3,(H,14,15);1-4H,(H,9,10)(H,11,12).
What are the key properties of 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid?
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid has a molecular weight of 402.40 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid is sourced from PubChem (CID 67409597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).