[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate

C22H36O2 — CID 122644604

IUPAC[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C2(C)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O2/c1-4-15(2)20(23)24-22(21(3)8-6-5-7-9-21)18-11-16-10-17(13-18)14-19(22)12-16/h15-19H,4-14H2,1-3H3
InChIKeyBXYZANXVONBVGN-UHFFFAOYSA-N
MW332.53 g/mol
LogP5.74
Rot. Bonds4

About [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate

[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate (PubChem CID 122644604) has the molecular formula C22H36O2 and a molecular weight of 332.53 g/mol. Its IUPAC name is [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate.

Molecular Properties

Compound Name[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
PubChem CID122644604
Molecular FormulaC22H36O2
Molecular Weight332.53 g/mol
Exact Mass332.27
IUPAC Name[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(C2(C)CCCCC2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H36O2/c1-4-15(2)20(23)24-22(21(3)8-6-5-7-9-21)18-11-16-10-17(13-18)14-19(22)12-16/h15-19H,4-14H2,1-3H3
InChIKeyBXYZANXVONBVGN-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.53
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
(1-pentan-3-ylcyclopentyl) 2-methylbutanoate
CID 121368391
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644
(3-hydroxy-1-tricyclo[3.3.1.03,7]nonanyl) 2-methylbutanoate
CID 148916900
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
[1-(2-bicyclo[2.2.1]heptanyl)cyclopentyl] 2-methylbutanoate
CID 21131318
[(3S)-3-methyl-1,4-dioxaspiro[4.5]decan-3-yl] 2-methylbutanoate
CID 172693361
(1,8-dihydroxy-3-tricyclo[4.3.1.13,8]undecanyl) 2-methylbutanoate
CID 20752223

Frequently Asked Questions

What is the IUPAC name of [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate?
The IUPAC name of [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate (CID 122644604) is [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate.
What is the SMILES notation for [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate?
The canonical SMILES for [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate is CCC(C)C(=O)OC1(C2(C)CCCCC2)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate?
The InChIKey is BXYZANXVONBVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O2/c1-4-15(2)20(23)24-22(21(3)8-6-5-7-9-21)18-11-16-10-17(13-18)14-19(22)12-16/h15-19H,4-14H2,1-3H3.
What are the key properties of [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate?
[2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate has a molecular weight of 332.53 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-methylcyclohexyl)-2-adamantyl] 2-methylbutanoate is sourced from PubChem (CID 122644604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).