Methyl 3-(1-adamantyl)propanoate

HCID 10889502

Notes Reactions

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)CCC12CC3CC(CC(C3)C1)C2
InChIKey: QMTIIFUKKYSGJJ-UHFFFAOYSA-N
Molecular formula: C14H22O2
Average molar mass: 222.32 g/mol
Monoisotopic mass: 222.16197994

Names & identifiers

Preferred name: Methyl 3-(1-adamantyl)propanoate
IUPAC: methyl 3-(1-adamantyl)propanoate

Names & synonyms

Methyl 3-(1-adamantyl)propanoate29542-59-4Methyl 3-(adamantan-1-yl)propanoatemethyl 3-(1-adamantyl)propionateSCHEMBL1758641QMTIIFUKKYSGJJ-UHFFFAOYSA-NMethyl3-(adamantan-1-yl)propanoateMFCD26099161

Database identifiers

PubChem CID: 10889502

Properties

Computed structural properties

XLogP: 3.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 16
Formal charge: 0
Complexity: 254

Related reactions

6 records

New reaction record

HRID 111100As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 199791As reactantTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 261922As reactantuspto-grants-1979_05

HRID 1925512As productuspto-grants-2012_05

HRID 1925513As reactantuspto-grants-2012_05

HRID 2141492As productTraining data from https://doi.org/10.1039/C8SC04228D (4/10)

Compound notes

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