[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

C20H26O4 — CID 89397660

IUPAC[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C20H26O4/c1-4-20(2,3)19(22)24-16-9-7-15(8-10-16)23-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,4-6,11-12H2,1-3H3
InChIKeyFVTHGFFUMYUBPB-UHFFFAOYSA-N
MW330.42 g/mol
LogP4.37
Rot. Bonds5

About [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 89397660) has the molecular formula C20H26O4 and a molecular weight of 330.42 g/mol. Its IUPAC name is [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID89397660
Molecular FormulaC20H26O4
Molecular Weight330.42 g/mol
Exact Mass330.18
IUPAC Name[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCCC(C)(C)C(=O)Oc1ccc(OC(=O)C2CC3CCC2C3)cc1
InChIInChI=1S/C20H26O4/c1-4-20(2,3)19(22)24-16-9-7-15(8-10-16)23-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,4-6,11-12H2,1-3H3
InChIKeyFVTHGFFUMYUBPB-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-hydroxybutan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725477
phenyl (1S,4R)-bicyclo[2.2.1]heptane-2-carboxylate
CID 170698854
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 176725491
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
(4-acetyloxyphenyl) 2,2-dimethylbutanoate
CID 89117927
[3-[2-(2,2-dimethylbutanoyloxy)ethoxy]-1,1,2,2-tetrafluoro-3-oxopropyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 129190166
[4-[(2-methylpropan-2-yl)oxy]phenyl] 2,2-dimethylbutanoate
CID 59935186
[4-(1-hydroxycyclohexyl)phenyl] 2,2-dimethylbutanoate
CID 118052021
[4-(2-hydroxypropan-2-yl)phenyl] 2,2-dimethylbutanoate
CID 123232470
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98727525
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 89397660) is [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is CCC(C)(C)C(=O)Oc1ccc(OC(=O)C2CC3CCC2C3)cc1.
What is the InChIKey of [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is FVTHGFFUMYUBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O4/c1-4-20(2,3)19(22)24-16-9-7-15(8-10-16)23-18(21)17-12-13-5-6-14(17)11-13/h7-10,13-14,17H,4-6,11-12H2,1-3H3.
What are the key properties of [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
[4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 330.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 89397660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).