(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate

C20H30O2 — CID 58887066

IUPAC(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O2/c1-13(2)19(21)22-20(16-6-4-3-5-7-16)17-9-14-8-15(11-17)12-18(20)10-14/h14-18H,1,3-12H2,2H3
InChIKeyKQKDQZNFPSZETP-UHFFFAOYSA-N
MW302.46 g/mol
LogP4.88
Rot. Bonds3

About (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate

(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate (PubChem CID 58887066) has the molecular formula C20H30O2 and a molecular weight of 302.46 g/mol. Its IUPAC name is (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate.

Molecular Properties

Compound Name(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
PubChem CID58887066
Molecular FormulaC20H30O2
Molecular Weight302.46 g/mol
Exact Mass302.22
IUPAC Name(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H30O2/c1-13(2)19(21)22-20(16-6-4-3-5-7-16)17-9-14-8-15(11-17)12-18(20)10-14/h14-18H,1,3-12H2,2H3
InChIKeyKQKDQZNFPSZETP-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl] 2-methylprop-2-enoate;[2-(2-bicyclo[2.2.1]heptanyl)-2-adamantyl] prop-2-enoate;(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate;(2-cyclohexyl-2-adamantyl) prop-2-enoate;(2-cyclopentyl-2-adamantyl) 2-methylprop-2-enoate;(2-cyclopentyl-2-adamantyl) prop-2-enoate
CID 160667012
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
[3-[[2-(4-methylcyclohexyl)-2-adamantyl]oxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 58225793
(2-cyclohexyl-1-adamantyl) 2-methylprop-2-enoate
CID 156808490
(1,2-dicyclohexylcyclohexyl) 2-methylprop-2-enoate
CID 122533391
(1-cyclohexyl-2-methylcyclohexyl) 2-methylprop-2-enoate
CID 122533389
(1-cyclohexyl-2,2,4-trimethylcyclopentyl) 2-methylprop-2-enoate
CID 122533297
1-bicyclo[6.2.2]dodecanyl 2-methylprop-2-enoate
CID 164546621
1-bicyclo[5.5.2]tetradecanyl 2-methylprop-2-enoate
CID 164546417
(2,2-dihydroxy-1-adamantyl) 2-methylprop-2-enoate
CID 66666665
cyclohexyl 2-methylprop-2-enoate;2-methylprop-1-ene
CID 174922373
(2,3-diethyl-2-bicyclo[3.3.1]nonanyl) 2-methylprop-2-enoate
CID 66612867

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate?
The IUPAC name of (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate (CID 58887066) is (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate.
What is the SMILES notation for (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate?
The canonical SMILES for (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate is C=C(C)C(=O)OC1(C2CCCCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate?
The InChIKey is KQKDQZNFPSZETP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O2/c1-13(2)19(21)22-20(16-6-4-3-5-7-16)17-9-14-8-15(11-17)12-18(20)10-14/h14-18H,1,3-12H2,2H3.
What are the key properties of (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate?
(2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate has a molecular weight of 302.46 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-2-adamantyl) 2-methylprop-2-enoate is sourced from PubChem (CID 58887066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).