2-(1-adamantyl)hexan-2-yl 2-methylbutanoate

C21H36O2 — CID 58927090

IUPAC2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
SMILESCCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3
InChIKeyMRRXTNIKVAUNKS-UHFFFAOYSA-N
MW320.52 g/mol
LogP5.74
Rot. Bonds7

About 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate

2-(1-adamantyl)hexan-2-yl 2-methylbutanoate (PubChem CID 58927090) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
PubChem CID58927090
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
SMILESCCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3
InChIKeyMRRXTNIKVAUNKS-UHFFFAOYSA-N
XLogP5.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
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-(1-adamantyl)propan-2-yl 2-methylbutanoate
CID 22964827
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
CID 123217123
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
2-(1-adamantyl)hexan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)hexan-2-yl 2-methylbutanoate;2-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate;2-(1-adamantyl)propan-2-yl 2-methylbutanoate;methane;(2-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)propan-2-yl 2,2-dimethylbutanoate;2-(3-tricyclo[3.3.1.03,7]nonanyl)propan-2-yl 2-methylbutanoate
CID 159773659
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
2-adamantyloxymethyl 2-methylbutanoate;ethane
CID 91040572
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-(1-adamantyl)butan-2-yl 2-methylbutanoate;(6-cyano-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate;(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161220488
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride
CID 70527034

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate (CID 58927090) is 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate is CCCCC(C)(OC(=O)C(C)CC)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
The InChIKey is MRRXTNIKVAUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-5-7-8-20(4,23-19(22)15(3)6-2)21-12-16-9-17(13-21)11-18(10-16)14-21/h15-18H,5-14H2,1-4H3.
What are the key properties of 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate?
2-(1-adamantyl)hexan-2-yl 2-methylbutanoate has a molecular weight of 320.52 g/mol, XLogP of 5.74, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)hexan-2-yl 2-methylbutanoate is sourced from PubChem (CID 58927090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).