[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate

C24H36O4 — CID 58225793

IUPAC[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1(C2CCC(C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H36O4/c1-15(2)23(26)27-9-8-22(25)28-24(19-6-4-16(3)5-7-19)20-11-17-10-18(13-20)14-21(24)12-17/h16-21H,1,4-14H2,2-3H3
InChIKeyPYGDKMSPSOOLND-UHFFFAOYSA-N
MW388.55 g/mol
LogP5.06
Rot. Bonds6

About [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 58225793) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID58225793
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1(C2CCC(C)CC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H36O4/c1-15(2)23(26)27-9-8-22(25)28-24(19-6-4-16(3)5-7-19)20-11-17-10-18(13-20)14-21(24)12-17/h16-21H,1,4-14H2,2-3H3
InChIKeyPYGDKMSPSOOLND-UHFFFAOYSA-N
XLogP5.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate with MolForge

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Related Compounds

[2-[[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-(3-methylcyclohexyl)-2-adamantyl] 5-(2-methylprop-2-enoyloxy)pentanoate;[2-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 162168856
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
CID 58887066
4-O-(1-adamantyl) 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate
CID 90440465
[2-[[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 161063255
hafnium;helium;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 162080101
[2-[2-(2-methyl-2-adamantyl)acetyl]oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 151559198
adamantane;ethyl 2-methylprop-2-enoate
CID 175529705
(4-methylcyclohexyl)methyl 2-methylprop-2-enoate
CID 22737447
[2-[[5-methyl-2-(5-methyl-2-bicyclo[2.2.1]heptanyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5-methyl-2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] 2-methylprop-2-enoate;[2-[[5-methyl-2-(3-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate;[2-[[5-methyl-2-(4-methylcyclohexyl)-2-adamantyl]oxy]-2-oxoethyl] prop-2-enoate
CID 160798017
3-(2-methylprop-2-enoyloxy)propyl 4-(4-methylcyclohexyl)cyclohexane-1-carboxylate
CID 163620581
[3-[2-(dimethylamino)ethoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 20659289
(4-methylcyclohexyl)oxycarbonyloxymethyl 2-methylprop-2-enoate
CID 59157329

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 58225793) is [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC1(C2CCC(C)CC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is PYGDKMSPSOOLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O4/c1-15(2)23(26)27-9-8-22(25)28-24(19-6-4-16(3)5-7-19)20-11-17-10-18(13-20)14-21(24)12-17/h16-21H,1,4-14H2,2-3H3.
What are the key properties of [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 388.55 g/mol, XLogP of 5.06, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 58225793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).