butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid

C33H48O8 — CID 91069379

IUPACbutyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCCCOC(=O)c1ccc(-c2ccc(OCCOCCOC(=O)C(C)(C)CC)cc2)cc1
InChIInChI=1S/C27H36O6.C6H12O2/c1-5-7-16-32-25(28)23-10-8-21(9-11-23)22-12-14-24(15-13-22)31-19-17-30-18-20-33-26(29)27(3,4)6-2;1-4-6(2,3)5(7)8/h8-15H,5-7,16-20H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyRINYNTHFCWQIOR-UHFFFAOYSA-N
MW572.74 g/mol
LogP7.19
Rot. Bonds16

About butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid

butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid (PubChem CID 91069379) has the molecular formula C33H48O8 and a molecular weight of 572.74 g/mol. Its IUPAC name is butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid.

Molecular Properties

Compound Namebutyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
PubChem CID91069379
Molecular FormulaC33H48O8
Molecular Weight572.74 g/mol
Exact Mass572.33
IUPAC Namebutyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid
SMILESCCC(C)(C)C(=O)O.CCCCOC(=O)c1ccc(-c2ccc(OCCOCCOC(=O)C(C)(C)CC)cc2)cc1
InChIInChI=1S/C27H36O6.C6H12O2/c1-5-7-16-32-25(28)23-10-8-21(9-11-23)22-12-14-24(15-13-22)31-19-17-30-18-20-33-26(29)27(3,4)6-2;1-4-6(2,3)5(7)8/h8-15H,5-7,16-20H2,1-4H3;4H2,1-3H3,(H,7,8)
InChIKeyRINYNTHFCWQIOR-UHFFFAOYSA-N
XLogP7.19
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.74
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(3-butoxy-3-oxoprop-1-enyl)phenyl]phenyl] 4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]benzoate
CID 76574843
[4-[(E)-3-oxo-3-pentoxyprop-1-enyl]phenyl] 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate
CID 121473977
2-[2-(2-butoxyethoxy)ethoxy]ethyl 2,2-dimethylbutanoate
CID 89127071
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
propyl 4-butoxybenzoate
CID 43389566
1-O-octyl 4-O-(2-phenoxyethyl) benzene-1,4-dicarboxylate
CID 91741815
6-[4-(4-cyanophenyl)phenoxy]hexyl 2,2-dimethylbutanoate
CID 58939408
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
ethyl 4-(2-octoxyethoxy)benzoate
CID 10064743
2-(4-tritylphenoxy)ethyl 2,2-dimethylbutanoate
CID 156654615

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid?
The IUPAC name of butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid (CID 91069379) is butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid.
What is the SMILES notation for butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid?
The canonical SMILES for butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid is CCC(C)(C)C(=O)O.CCCCOC(=O)c1ccc(-c2ccc(OCCOCCOC(=O)C(C)(C)CC)cc2)cc1.
What is the InChIKey of butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid?
The InChIKey is RINYNTHFCWQIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6.C6H12O2/c1-5-7-16-32-25(28)23-10-8-21(9-11-23)22-12-14-24(15-13-22)31-19-17-30-18-20-33-26(29)27(3,4)6-2;1-4-6(2,3)5(7)8/h8-15H,5-7,16-20H2,1-4H3;4H2,1-3H3,(H,7,8).
What are the key properties of butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid?
butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid has a molecular weight of 572.74 g/mol, XLogP of 7.19, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]ethoxy]phenyl]benzoate;2,2-dimethylbutanoic acid is sourced from PubChem (CID 91069379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).