[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate

C22H38O2 — CID 118100465

IUPAC[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)CC1CC2CC1C1CCCC21
InChIInChI=1S/C22H38O2/c1-6-22(4,5)21(23)24-17(10-14(2)3)12-15-11-16-13-20(15)19-9-7-8-18(16)19/h14-20H,6-13H2,1-5H3
InChIKeyJKLNTVPEFQBDFS-UHFFFAOYSA-N
MW334.54 g/mol
LogP5.84
Rot. Bonds7

About [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate

[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate (PubChem CID 118100465) has the molecular formula C22H38O2 and a molecular weight of 334.54 g/mol. Its IUPAC name is [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
PubChem CID118100465
Molecular FormulaC22H38O2
Molecular Weight334.54 g/mol
Exact Mass334.29
IUPAC Name[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(CC(C)C)CC1CC2CC1C1CCCC21
InChIInChI=1S/C22H38O2/c1-6-22(4,5)21(23)24-17(10-14(2)3)12-15-11-16-13-20(15)19-9-7-8-18(16)19/h14-20H,6-13H2,1-5H3
InChIKeyJKLNTVPEFQBDFS-UHFFFAOYSA-N
XLogP5.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.54
LogP ≤ 55.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate with MolForge

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Related Compounds

2,6-dimethylheptan-4-yl 2,2-dimethylbutanoate;2,8-dimethylnonan-5-yl 2,2-dimethylbutanoate
CID 91366091
[4-[2-methyl-1-[2-(8-tricyclo[5.2.1.02,6]decanyl)ethoxy]propoxy]phenyl] 2,2-dimethylbutanoate
CID 118880237
8-(2,2-dimethylbutyl)tricyclo[5.2.1.02,6]decane
CID 20743981
[1-(2-bicyclo[2.2.1]heptanyloxy)-3-methylbutyl] 2,2-dimethylbutanoate
CID 118200316
8-tricyclo[5.2.1.02,6]decanyl 2-ethyl-2-methylbut-3-enoate
CID 144690452
1-(8-tricyclo[5.2.1.02,6]decanylmethoxy)ethyl 2-hydroxypropanoate
CID 58944311
[(8R)-8-tricyclo[5.2.1.02,6]decanyl]methanol
CID 177289289
(3-hydroxy-1-adamantyl) 2-methylbutanoate;8-tricyclo[5.2.1.02,6]decanyl 2,2-dimethylbutanoate
CID 91268785
2-(8-tricyclo[5.2.1.02,6]decanylmethyl)prop-2-enoic acid
CID 18471734
(1-cyclohexyl-2-methylpentan-3-yl) 2,2-dimethylbutanoate
CID 67949280
4-tetracyclo[6.2.1.13,6.02,7]dodecanylmethyl 2,2-dimethylbutanoate
CID 118041802
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981

Frequently Asked Questions

What is the IUPAC name of [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate (CID 118100465) is [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(CC(C)C)CC1CC2CC1C1CCCC21.
What is the InChIKey of [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is JKLNTVPEFQBDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38O2/c1-6-22(4,5)21(23)24-17(10-14(2)3)12-15-11-16-13-20(15)19-9-7-8-18(16)19/h14-20H,6-13H2,1-5H3.
What are the key properties of [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate?
[4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 334.54 g/mol, XLogP of 5.84, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-1-(8-tricyclo[5.2.1.02,6]decanyl)pentan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 118100465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).