4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid

C23H32O8 — CID 122576955

IUPAC4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C23H32O8/c1-21(2,3)13-23(7,22(4,5)6)20(29)31-11-10-30-19(28)14-8-9-15(17(24)25)16(12-14)18(26)27/h8-9,12H,10-11,13H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyOTHQRIQZQNSWRP-UHFFFAOYSA-N
MW436.50 g/mol
LogP4.27
Rot. Bonds8

About 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid

4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid (PubChem CID 122576955) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
PubChem CID122576955
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
SMILESCC(C)(C)CC(C)(C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(C)(C)C
InChIInChI=1S/C23H32O8/c1-21(2,3)13-23(7,22(4,5)6)20(29)31-11-10-30-19(28)14-8-9-15(17(24)25)16(12-14)18(26)27/h8-9,12H,10-11,13H2,1-7H3,(H,24,25)(H,26,27)
InChIKeyOTHQRIQZQNSWRP-UHFFFAOYSA-N
XLogP4.27
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]phthalic acid;2-(2,2-dimethylbutanoyloxy)ethyl-trimethylazanium;chloride
CID 91349288
4-[2-(5-carboxypentanoyloxy)ethoxycarbonyl]phthalic acid
CID 68842970
4-decoxycarbonylphthalic acid
CID 22757980
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
CID 58705002
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
4-(3-methylbutoxycarbonyl)benzene-1,3-dicarboxylic acid
CID 174925736
ethane;4-methoxycarbonylphthalic acid
CID 143938031
4-[2-[5-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-carboxybenzoyl]oxyethoxycarbonyl]-2-methylbenzoic acid;4-[2-[4-[2-[3,4-bis(dihydroxymethyl)benzoyl]oxyethoxycarbonyl]-2-[2-(3,4-dicarboxybenzoyl)oxyethoxycarbonyl]benzoyl]oxyethoxycarbonyl]phthalic acid
CID 90967732
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
2-(2-pentoxyethoxycarbonyl)terephthalic acid
CID 68842974
benzene-1,2,4-tricarboxylic acid;dihydrate
CID 70292833
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid?
The IUPAC name of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid (CID 122576955) is 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid.
What is the SMILES notation for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid?
The canonical SMILES for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid is CC(C)(C)CC(C)(C(=O)OCCOC(=O)c1ccc(C(=O)O)c(C(=O)O)c1)C(C)(C)C.
What is the InChIKey of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid?
The InChIKey is OTHQRIQZQNSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-21(2,3)13-23(7,22(4,5)6)20(29)31-11-10-30-19(28)14-8-9-15(17(24)25)16(12-14)18(26)27/h8-9,12H,10-11,13H2,1-7H3,(H,24,25)(H,26,27).
What are the key properties of 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid?
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid has a molecular weight of 436.50 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid is sourced from PubChem (CID 122576955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).