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

C19H32O2 — CID 67473183

IUPAC(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C19H32O2/c1-6-17(3,4)16(20)21-19(7-2)14-8-13-9-15(19)12-18(5,10-13)11-14/h13-15H,6-12H2,1-5H3
InChIKeyDWSMJHSXASJZJA-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.96
Rot. Bonds4

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

(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate (PubChem CID 67473183) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
PubChem CID67473183
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2
InChIInChI=1S/C19H32O2/c1-6-17(3,4)16(20)21-19(7-2)14-8-13-9-15(19)12-18(5,10-13)11-14/h13-15H,6-12H2,1-5H3
InChIKeyDWSMJHSXASJZJA-UHFFFAOYSA-N
XLogP4.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-butyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473185
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
(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
[2-[(2-ethyl-5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-methylbutanoate
CID 59326423
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
[5-(2-hydroxyethoxy)-2-methyl-2-adamantyl] 2,2-dimethylbutanoate
CID 159024762
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
[2-[(5-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 59326446
2-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate;methane;2-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2,2-dimethylbutanoate
CID 158916916
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
(6-hydroxy-1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl) 2,2-dimethylbutanoate
CID 59854404

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The IUPAC name of (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate (CID 67473183) is (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC1CC(C)(C3)C2.
What is the InChIKey of (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
The InChIKey is DWSMJHSXASJZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-6-17(3,4)16(20)21-19(7-2)14-8-13-9-15(19)12-18(5,10-13)11-14/h13-15H,6-12H2,1-5H3.
What are the key properties of (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate?
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 292.46 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 67473183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).