(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate

C18H27NO2 — CID 58823488

IUPAC(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
SMILESCCC(C)(C#N)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27NO2/c1-4-17(3,11-19)16(20)21-18(5-2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,4-10H2,1-3H3
InChIKeyYTHKJRKRLOLDEK-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.07
Rot. Bonds4

About (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate

(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate (PubChem CID 58823488) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
PubChem CID58823488
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate
SMILESCCC(C)(C#N)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27NO2/c1-4-17(3,11-19)16(20)21-18(5-2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,4-10H2,1-3H3
InChIKeyYTHKJRKRLOLDEK-UHFFFAOYSA-N
XLogP4.07
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-ethyl-2-adamantyl) 4-cyano-2-[2-(4-hydroxyphenyl)-2-methylpropyl]-2,4-dimethylhexanoate
CID 20591766
(2-ethyl-2-adamantyl) 2-(fluoromethyl)-2-(trifluoromethyl)butanoate
CID 58761452
7-[(2-ethyl-2-adamantyl)oxycarbonyl]-2,2,4,7-tetramethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]nonanoic acid
CID 59945044
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
2-(1-adamantyl)propan-2-yl 2-ethyl-3-hydroxy-2-methylbutanoate;(2-ethyl-2-adamantyl) 2-ethyl-3-hydroxy-2-methylbutanoate
CID 123222918
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(2-ethyl-2-adamantyl) 2-methyl-2-[(3-methyl-2,5-dioxooxolan-3-yl)methyl]butanoate
CID 20710372
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
(2-ethyl-2-adamantyl) 2-(2-chloroacetyl)oxyacetate
CID 58105934
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;[2-[4-[(2-methylpropan-2-yl)oxycarbonyloxy]phenyl]-2-oxoethyl] 2,2-dimethylbutanoate
CID 159166772

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate (CID 58823488) is (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate is CCC(C)(C#N)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate?
The InChIKey is YTHKJRKRLOLDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-17(3,11-19)16(20)21-18(5-2)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,4-10H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate?
(2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate has a molecular weight of 289.42 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-cyano-2-methylbutanoate is sourced from PubChem (CID 58823488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).