2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate

C20H22O3 — CID 102262909

IUPAC2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1=O
InChIInChI=1S/C20H22O3/c21-18-16-4-2-1-3-13(16)10-17(18)20(22)23-19-14-6-11-5-12(8-14)9-15(19)7-11/h1-4,11-12,14-15,17,19H,5-10H2
InChIKeyWTRPWOJZRGDNTK-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.41
Rot. Bonds2

About 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate

2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate (PubChem CID 102262909) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Name2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
PubChem CID102262909
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Name2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate
SMILESO=C(OC1C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1=O
InChIInChI=1S/C20H22O3/c21-18-16-4-2-1-3-13(16)10-17(18)20(22)23-19-14-6-11-5-12(8-14)9-15(19)7-11/h1-4,11-12,14-15,17,19H,5-10H2
InChIKeyWTRPWOJZRGDNTK-UHFFFAOYSA-N
XLogP3.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The IUPAC name of 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate (CID 102262909) is 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate is O=C(OC1C2CC3CC(C2)CC1C3)C1Cc2ccccc2C1=O.
What is the InChIKey of 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate?
The InChIKey is WTRPWOJZRGDNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O3/c21-18-16-4-2-1-3-13(16)10-17(18)20(22)23-19-14-6-11-5-12(8-14)9-15(19)7-11/h1-4,11-12,14-15,17,19H,5-10H2.
What are the key properties of 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate?
2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate has a molecular weight of 310.39 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-adamantyl 3-oxo-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 102262909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).