methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate

C19H22O3 — CID 123311299

IUPACmethyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#CC1(O)C2CCC(C2)C1(C)C
InChIInChI=1S/C19H22O3/c1-18(2)14-8-9-15(12-14)19(18,21)11-10-13-6-4-5-7-16(13)17(20)22-3/h4-7,14-15,21H,8-9,12H2,1-3H3
InChIKeyXUJFVJKKDVVQKH-UHFFFAOYSA-N
MW298.38 g/mol
LogP3.01
Rot. Bonds1

About methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate

methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate (PubChem CID 123311299) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate
PubChem CID123311299
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Namemethyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate
SMILESCOC(=O)c1ccccc1C#CC1(O)C2CCC(C2)C1(C)C
InChIInChI=1S/C19H22O3/c1-18(2)14-8-9-15(12-14)19(18,21)11-10-13-6-4-5-7-16(13)17(20)22-3/h4-7,14-15,21H,8-9,12H2,1-3H3
InChIKeyXUJFVJKKDVVQKH-UHFFFAOYSA-N
XLogP3.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate with MolForge

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Related Compounds

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dimethyl benzene-1,2-dicarboxylate;methane
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methyl 2-(cyclopropylamino)benzoate
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methyl 2-[(3,3,5,5-tetramethylcyclohexyl)amino]benzoate
CID 115998672
methyl 2-[(3S)-3-(1-cyanocyclobutyl)-3-hydroxybut-1-ynyl]benzoate
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methyl 2-[3-(1-naphthalen-1-ylethylamino)prop-1-ynyl]benzoate;hydrochloride
CID 67288685
methyl 2-[(2,2-dimethylcyclopentyl)amino]benzoate
CID 79864939
methyl 2-[(2,2,5,5-tetramethyloxolan-3-yl)amino]benzoate
CID 79916587
methyl 2-(5,5,6,6,7,7,8,8,8-nonafluorooct-1-ynyl)benzoate
CID 153324368

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate?
The IUPAC name of methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate (CID 123311299) is methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate.
What is the SMILES notation for methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate?
The canonical SMILES for methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate is COC(=O)c1ccccc1C#CC1(O)C2CCC(C2)C1(C)C.
What is the InChIKey of methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate?
The InChIKey is XUJFVJKKDVVQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-18(2)14-8-9-15(12-14)19(18,21)11-10-13-6-4-5-7-16(13)17(20)22-3/h4-7,14-15,21H,8-9,12H2,1-3H3.
What are the key properties of methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate?
methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate has a molecular weight of 298.38 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-hydroxy-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethynyl]benzoate is sourced from PubChem (CID 123311299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).