[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

C17H22O3 — CID 176725491

IUPAC[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C17H22O3/c1-17(2,19)13-4-3-5-14(10-13)20-16(18)15-9-11-6-7-12(15)8-11/h3-5,10-12,15,19H,6-9H2,1-2H3
InChIKeyIEXFFUGONMGNSI-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.26
Rot. Bonds3

About [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate

[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 176725491) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID176725491
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1
InChIInChI=1S/C17H22O3/c1-17(2,19)13-4-3-5-14(10-13)20-16(18)15-9-11-6-7-12(15)8-11/h3-5,10-12,15,19H,6-9H2,1-2H3
InChIKeyIEXFFUGONMGNSI-UHFFFAOYSA-N
XLogP3.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.26
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

[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-(2,2-dimethylbutanoyloxy)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 89397660
[4-(methanesulfonamido)phenyl] bicyclo[2.2.1]heptane-2-carboxylate
CID 60528076
[3-(2-hydroxypropan-2-yl)phenyl] 3-(2-methylprop-2-enoyloxy)adamantane-1-carboxylate
CID 176725515
tert-butyl bicyclo[2.2.1]heptane-2-carboxylate;ethane
CID 91480700
4-butan-2-ylphenol;(4-butan-2-ylphenyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 162122296
(1R,2R,4S)-N-(3-methoxyphenyl)bicyclo[2.2.1]heptane-2-carboxamide
CID 11878071
2-[3-(cyclopropylmethoxy)phenyl]propan-2-ol
CID 84674408
[4-(1,3-thiazol-2-yl)phenyl] (1S,2S,4S)-bicyclo[2.2.1]heptane-2-carboxylate
CID 98727525
[3-(3-hydroxypentan-3-yl)phenyl] cyclohexanecarboxylate
CID 176725511
ethane;methyl bicyclo[2.2.1]heptane-2-carboxylate
CID 90952196

Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate (CID 176725491) is [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is CC(C)(O)c1cccc(OC(=O)C2CC3CCC2C3)c1.
What is the InChIKey of [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is IEXFFUGONMGNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-17(2,19)13-4-3-5-14(10-13)20-16(18)15-9-11-6-7-12(15)8-11/h3-5,10-12,15,19H,6-9H2,1-2H3.
What are the key properties of [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate?
[3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 274.36 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxypropan-2-yl)phenyl] bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 176725491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).