6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid

C21H22O8 — CID 58705002

IUPAC6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc2cc(C(=O)O)c(C(=O)O)cc2c1
InChIInChI=1S/C21H22O8/c1-4-21(2,3)20(27)29-8-7-28-19(26)13-6-5-12-10-15(17(22)23)16(18(24)25)11-14(12)9-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHZLXFWWGPUMJJE-UHFFFAOYSA-N
MW402.40 g/mol
LogP3.37
Rot. Bonds8

About 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid

6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid (PubChem CID 58705002) has the molecular formula C21H22O8 and a molecular weight of 402.40 g/mol. Its IUPAC name is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid.

Molecular Properties

Compound Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
PubChem CID58705002
Molecular FormulaC21H22O8
Molecular Weight402.40 g/mol
Exact Mass402.13
IUPAC Name6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid
SMILESCCC(C)(C)C(=O)OCCOC(=O)c1ccc2cc(C(=O)O)c(C(=O)O)cc2c1
InChIInChI=1S/C21H22O8/c1-4-21(2,3)20(27)29-8-7-28-19(26)13-6-5-12-10-15(17(22)23)16(18(24)25)11-14(12)9-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,23)(H,24,25)
InChIKeyHZLXFWWGPUMJJE-UHFFFAOYSA-N
XLogP3.37
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 53.37
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
6-(2,2-dimethylbutanoyloxy)hexyl naphthalene-2-carboxylate
CID 130432808
2-(2,2-dimethylbutanoyloxy)ethyl 3,4-dinitrobenzoate
CID 170685923
4-[2-(2-tert-butyl-2,4,4-trimethylpentanoyl)oxyethoxycarbonyl]phthalic acid
CID 122576955
2-(2,2-dimethylbutanoyloxy)ethyl 2-hydroxybenzoate
CID 58887334
2-(2,2-dimethylbutanoyloxy)ethyl 3,5-dinitrobenzoate
CID 170685915
2-O-[2-(6-acetylnaphthalene-2-carbonyl)oxyethyl] 6-O-ethyl naphthalene-2,6-dicarboxylate
CID 67965026
2-(2,2-dimethylbutanoyloxy)ethyl 4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxybenzoate
CID 153307221
2-propoxyethyl anthracene-2-carboxylate
CID 86199695
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
CID 58511795
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
CID 91069379
6-O-propyl 2-O-(2-sulfanylethyl) naphthalene-2,6-dicarboxylate
CID 161312884

Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid?
The IUPAC name of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid (CID 58705002) is 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid.
What is the SMILES notation for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid?
The canonical SMILES for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid is CCC(C)(C)C(=O)OCCOC(=O)c1ccc2cc(C(=O)O)c(C(=O)O)cc2c1.
What is the InChIKey of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid?
The InChIKey is HZLXFWWGPUMJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O8/c1-4-21(2,3)20(27)29-8-7-28-19(26)13-6-5-12-10-15(17(22)23)16(18(24)25)11-14(12)9-13/h5-6,9-11H,4,7-8H2,1-3H3,(H,22,23)(H,24,25).
What are the key properties of 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid?
6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid has a molecular weight of 402.40 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,2-dimethylbutanoyloxy)ethoxycarbonyl]naphthalene-2,3-dicarboxylic acid is sourced from PubChem (CID 58705002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).