4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid

C17H22O6 — CID 58511795

IUPAC4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
SMILESCCC(C)(C)C(=O)OCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O6/c1-4-17(2,3)16(21)22-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyGBEQKTHMNVRDQP-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.05
Rot. Bonds8

About 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid

4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid (PubChem CID 58511795) has the molecular formula C17H22O6 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid.

Molecular Properties

Compound Name4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
PubChem CID58511795
Molecular FormulaC17H22O6
Molecular Weight322.36 g/mol
Exact Mass322.14
IUPAC Name4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid
SMILESCCC(C)(C)C(=O)OCCCC(=O)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C17H22O6/c1-4-17(2,3)16(21)22-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20)
InChIKeyGBEQKTHMNVRDQP-UHFFFAOYSA-N
XLogP3.05
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 22756882
4-hexanoyloxybenzoic acid;hydrochloride
CID 70518034
sodium;4-decanoyloxybenzoic acid;hydride
CID 173068034
4-(4-methoxy-4-oxobutanoyl)oxybenzoic acid
CID 54854970
4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
4-[3-(4-carboxyphenoxy)-3-oxopropoxy]benzoic acid
CID 57061143
4-oxopentyl 2,2-dimethylbutanoate
CID 167427927
4-(3-carboxypropanoyloxy)benzoic acid
CID 71361124
[4-oxo-4-(2,3,3-trimethylbutan-2-yloxy)butyl] 2,2-dimethylbutanoate
CID 59819219
[4-[(E)-5-(2,2-dimethylpropanoyloxy)-1-[4-(4-methylpiperazin-1-yl)phenyl]-2-phenylpent-1-enyl]phenyl] 2,2-dimethylbutanoate
CID 138614564
4-(9-oxo-9-phenoxynonoxy)benzoic acid
CID 168826259
13-(2,2-dimethylbutanoyloxy)tridecyl 2,2-dimethylbutanoate
CID 160888963

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid?
The IUPAC name of 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid (CID 58511795) is 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid.
What is the SMILES notation for 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid?
The canonical SMILES for 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid is CCC(C)(C)C(=O)OCCCC(=O)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid?
The InChIKey is GBEQKTHMNVRDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O6/c1-4-17(2,3)16(21)22-11-5-6-14(18)23-13-9-7-12(8-10-13)15(19)20/h7-10H,4-6,11H2,1-3H3,(H,19,20).
What are the key properties of 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid?
4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid has a molecular weight of 322.36 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,2-dimethylbutanoyloxy)butanoyloxy]benzoic acid is sourced from PubChem (CID 58511795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).