3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid

C16H22O4 — CID 97036311

IUPAC3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-15(2,3)14(19)20-12-8-6-11(7-9-12)16(4,5)10-13(17)18/h6-9H,10H2,1-5H3,(H,17,18)
InChIKeySHYVQSNYJFQUQY-UHFFFAOYSA-N
MW278.35 g/mol
LogP3.39
Rot. Bonds4

About 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid

3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid (PubChem CID 97036311) has the molecular formula C16H22O4 and a molecular weight of 278.35 g/mol. Its IUPAC name is 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
PubChem CID97036311
Molecular FormulaC16H22O4
Molecular Weight278.35 g/mol
Exact Mass278.15
IUPAC Name3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid
SMILESCC(C)(C)C(=O)Oc1ccc(C(C)(C)CC(=O)O)cc1
InChIInChI=1S/C16H22O4/c1-15(2,3)14(19)20-12-8-6-11(7-9-12)16(4,5)10-13(17)18/h6-9H,10H2,1-5H3,(H,17,18)
InChIKeySHYVQSNYJFQUQY-UHFFFAOYSA-N
XLogP3.39
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-1-(4-methoxyphenyl)ethyl]phenyl] 2,2-dimethylpropanoate
CID 142863748
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
[4-[(4-methoxyphenyl)-bis(4-propanoyloxyphenyl)methyl]phenyl] 2,2-dimethylpropanoate
CID 145094435
3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
CID 117420210
3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117480899
[4-[3-[4-[(2-methylpropan-2-yl)oxy]phenyl]pentan-3-yl]phenyl] 2,2-dimethylpropanoate
CID 154933475
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233
carbonochloridic acid;phenyl 2,2-dimethylpropanoate
CID 174754992
3-[4-(2-hydroxyethyl)phenyl]-3-methylbutanoic acid
CID 115112927
3-(4-cyanophenyl)-3-methylbutanoic acid
CID 71620536
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
[4-(2,4,4-trimethylpentan-2-yl)phenyl] 2,2,2-trifluoroacetate
CID 71672718

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid?
The IUPAC name of 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid (CID 97036311) is 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid.
What is the SMILES notation for 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid?
The canonical SMILES for 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid is CC(C)(C)C(=O)Oc1ccc(C(C)(C)CC(=O)O)cc1.
What is the InChIKey of 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid?
The InChIKey is SHYVQSNYJFQUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O4/c1-15(2,3)14(19)20-12-8-6-11(7-9-12)16(4,5)10-13(17)18/h6-9H,10H2,1-5H3,(H,17,18).
What are the key properties of 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid?
3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid has a molecular weight of 278.35 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2-dimethylpropanoyloxy)phenyl]-3-methylbutanoic acid is sourced from PubChem (CID 97036311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).