(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate

C21H36O2 — CID 67473185

IUPAC(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCCCC1(OC(=O)C(C)(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C21H36O2/c1-6-8-9-21(23-18(22)19(3,4)7-2)16-10-15-11-17(21)14-20(5,12-15)13-16/h15-17H,6-14H2,1-5H3
InChIKeyWLKMYWISAPHEAT-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds6

About (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate

(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 67473185) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID67473185
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCCCC1(OC(=O)C(C)(C)CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C21H36O2/c1-6-8-9-21(23-18(22)19(3,4)7-2)16-10-15-11-17(21)14-20(5,12-15)13-16/h15-17H,6-14H2,1-5H3
InChIKeyWLKMYWISAPHEAT-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
[2-[(2-hexyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326376
2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;[1-(3-bicyclo[3.3.1]nonanyl)-2-methylpropyl] 2,2-dimethylbutanoate;(2-butyl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 90965258
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762
1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
[4-[(5-methyl-2-adamantyl)oxy]-4-oxobutyl] 2,2-dimethylbutanoate
CID 59326379
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
(2-ethyl-5-methyl-2-adamantyl) 2-(prop-2-enoylamino)acetate
CID 58186112

Frequently Asked Questions

What is the IUPAC name of (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 67473185) is (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCCCC1(OC(=O)C(C)(C)CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is WLKMYWISAPHEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-6-8-9-21(23-18(22)19(3,4)7-2)16-10-15-11-17(21)14-20(5,12-15)13-16/h15-17H,6-14H2,1-5H3.
What are the key properties of (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 67473185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).