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

C18H30O2 — CID 22964827

IUPAC2-(1-adamantyl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,5-11H2,1-4H3
InChIKeyKSWZXSBKWBZHRM-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.57
Rot. Bonds4

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

2-(1-adamantyl)propan-2-yl 2-methylbutanoate (PubChem CID 22964827) has the molecular formula C18H30O2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate.

Molecular Properties

Compound Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate
PubChem CID22964827
Molecular FormulaC18H30O2
Molecular Weight278.44 g/mol
Exact Mass278.22
IUPAC Name2-(1-adamantyl)propan-2-yl 2-methylbutanoate
SMILESCCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H30O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,5-11H2,1-4H3
InChIKeyKSWZXSBKWBZHRM-UHFFFAOYSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-adamantyl)hexan-2-yl 2-methylbutanoate
CID 58927090
3-[2-(1-adamantyl)propan-2-yloxy]-2-methyl-3-oxopropanoic acid
CID 170442801
2-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanyl)propan-2-yl 2-methylbutanoate
CID 59409263
2-(1-adamantyl)propan-2-yl methyl carbonate
CID 118343727
[3-[2-(1-adamantyl)propan-2-yloxy]-5-hydroxy-1-adamantyl] 2-methylbutanoate
CID 58975853
2-(1-adamantyl)propan-2-yl 2-tert-butyl-2,4-dimethylpentanoate
CID 123331394
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate
CID 160978298
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
2-(1-adamantyl)butan-2-yl 2-iodobutanoate
CID 134565470
7-[2-(3-hydroxy-1-adamantyl)propan-2-yloxy]-2,6-dimethyl-7-oxo-4-[2-(4-oxo-1-adamantyl)propan-2-yloxycarbonyl]heptanoic acid
CID 59987184
2-(1-adamantyl)propan-2-yl 2-(hydroxymethyl)-2-methyl-3-oxobutanoate
CID 67302728
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;butane;butan-2-ylbenzene;bis(4-butan-2-ylphenol);(4-butan-2-ylphenyl) tert-butyl carbonate;bis((2-methyl-2-adamantyl) 2-methylbutanoate);phenol
CID 159431768

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate?
The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate (CID 22964827) is 2-(1-adamantyl)propan-2-yl 2-methylbutanoate.
What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate?
The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate is CCC(C)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate?
The InChIKey is KSWZXSBKWBZHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2/c1-5-12(2)16(19)20-17(3,4)18-9-13-6-14(10-18)8-15(7-13)11-18/h12-15H,5-11H2,1-4H3.
What are the key properties of 2-(1-adamantyl)propan-2-yl 2-methylbutanoate?
2-(1-adamantyl)propan-2-yl 2-methylbutanoate has a molecular weight of 278.44 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)propan-2-yl 2-methylbutanoate is sourced from PubChem (CID 22964827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).