[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate

C21H32O3 — CID 59999980

IUPAC[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)CC(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H32O3/c1-13(2)19(23)24-21(12-18(22)11-20(3,4)5)16-7-14-6-15(9-16)10-17(21)8-14/h14-17H,1,6-12H2,2-5H3
InChIKeyMNJNHWQJVHLCQV-UHFFFAOYSA-N
MW332.48 g/mol
LogP4.70
Rot. Bonds5

About [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate

[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate (PubChem CID 59999980) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
PubChem CID59999980
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(CC(=O)CC(C)(C)C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H32O3/c1-13(2)19(23)24-21(12-18(22)11-20(3,4)5)16-7-14-6-15(9-16)10-17(21)8-14/h14-17H,1,6-12H2,2-5H3
InChIKeyMNJNHWQJVHLCQV-UHFFFAOYSA-N
XLogP4.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

cesium 2-[[2-(2-methylprop-2-enyl)-2-adamantyl]oxy]-2-oxoacetate
CID 166436919
2-[6-[2-[1-(2,2-dimethylpropanoyloxy)-2-adamantyl]acetyl]oxy-2-(2-methylprop-2-enoyloxy)-2-adamantyl]acetic acid
CID 126699827
(2-ethyl-2-adamantyl) 2-(2-methylprop-2-enoyloxy)butanoate
CID 69439306
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
(8-ethyl-8-tricyclo[5.3.1.04,9]undecanyl) 2-methylprop-2-enoate
CID 148584656
[4-[(2-ethyl-2-adamantyl)oxy]phenyl] 2-methylprop-2-enoate
CID 58527968
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-methylpropyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 91269774
(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
CID 66612867
[1-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]-1-oxopropan-2-yl] 2-methylprop-2-enoate
CID 58106035
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705

Frequently Asked Questions

What is the IUPAC name of [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate (CID 59999980) is [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1(CC(=O)CC(C)(C)C)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate?
The InChIKey is MNJNHWQJVHLCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O3/c1-13(2)19(23)24-21(12-18(22)11-20(3,4)5)16-7-14-6-15(9-16)10-17(21)8-14/h14-17H,1,6-12H2,2-5H3.
What are the key properties of [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate?
[2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate has a molecular weight of 332.48 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-2-oxopentyl)-2-adamantyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59999980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).