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

C19H32O2 — CID 20756315

IUPAC(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-12-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,5-12H2,1-4H3
InChIKeySVUQLKFXORTROP-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.82
Rot. Bonds5

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

(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate (PubChem CID 20756315) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
PubChem CID20756315
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OCC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-12-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,5-12H2,1-4H3
InChIKeySVUQLKFXORTROP-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.46
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[2-[(2-cyclopentyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-dimethylbutanoate
CID 67473178
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
(2-cyclohexyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473170
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(2-methyl-2-adamantyl)methoxymethyl 2,2-dimethylbutanoate;(2-methyl-2-bicyclo[2.2.1]heptanyl)methoxymethyl 2,2-dimethylbutanoate
CID 159820948
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
[2-(2-adamantyloxy)-2-oxoethyl] 2,2-dimethylbutanoate
CID 59289706
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[3-[[2-(1-methoxy-2-methylpropan-2-yl)-2-adamantyl]oxy]-3-oxopropyl] 2,2-dimethylbutanoate
CID 157272770
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
1,3-dithian-2-ylmethyl 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 161002860

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate (CID 20756315) is (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OCC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate?
The InChIKey is SVUQLKFXORTROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-12-19(6-2)15-8-13-7-14(10-15)11-16(19)9-13/h13-16H,5-12H2,1-4H3.
What are the key properties of (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate?
(2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate has a molecular weight of 292.46 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl)methyl 2,2-dimethylbutanoate is sourced from PubChem (CID 20756315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).