1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

C19H32O2 — CID 59805445

IUPAC1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3
InChIKeyDQIMOTWCSHZATB-UHFFFAOYSA-N
MW292.46 g/mol
LogP4.96
Rot. Bonds5

About 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate

1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (PubChem CID 59805445) has the molecular formula C19H32O2 and a molecular weight of 292.46 g/mol. Its IUPAC name is 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
PubChem CID59805445
Molecular FormulaC19H32O2
Molecular Weight292.46 g/mol
Exact Mass292.24
IUPAC Name1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3
InChIKeyDQIMOTWCSHZATB-UHFFFAOYSA-N
XLogP4.96
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 ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-tricyclo[3.3.1.03,7]nonanyl)ethyl 2,2-dimethylbutanoate
CID 22082296
1-adamantyl 2,2-dimethylbutanoate;methanol
CID 90799971
[1-(1-adamantylmethoxy)-2-methyl-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 121337000
1-adamantylmethoxymethyl 2,2-dimethylbutanoate;ethane
CID 91584350
1-adamantyl 2,2-dimethylbutaneperoxoate
CID 88588849
[1-(2-adamantyloxy)-2-methylpropyl] 2,2-dimethylbutanoate
CID 59349981
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(4-hydroxy-1-adamantyl)methyl 2,2-dimethylbutanoate
CID 59229073
1-(1-pentacyclo[7.3.1.14,12.02,7.06,11]tetradecanylmethoxy)ethyl 2,2-dimethylbutanoate
CID 58807719
1-(1-adamantyl)-2,2-dimethylbutan-1-one
CID 123820208
1-adamantyl 2,2-dimethylbutanoate;butyl 2,2-dimethylbutanoate
CID 158928757
2-(1-adamantyl)pentan-2-yl 2,2-dimethylbutanoate
CID 59657146

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate (CID 59805445) is 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
The InChIKey is DQIMOTWCSHZATB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O2/c1-5-18(3,4)17(20)21-13(2)9-19-10-14-6-15(11-19)8-16(7-14)12-19/h13-16H,5-12H2,1-4H3.
What are the key properties of 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate?
1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate has a molecular weight of 292.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)propan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 59805445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).