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

C34H56O4 — CID 91114231

IUPAC(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30O2.C16H26O2/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11/h12-15H,5-11H2,1-4H3;10-14H,4-9H2,1-3H3
InChIKeyZSQBXFCFSMUMPR-UHFFFAOYSA-N
MW528.82 g/mol
LogP8.36
Rot. Bonds7

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

(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate (PubChem CID 91114231) has the molecular formula C34H56O4 and a molecular weight of 528.82 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
PubChem CID91114231
Molecular FormulaC34H56O4
Molecular Weight528.82 g/mol
Exact Mass528.42
IUPAC Name(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H30O2.C16H26O2/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11/h12-15H,5-11H2,1-4H3;10-14H,4-9H2,1-3H3
InChIKeyZSQBXFCFSMUMPR-UHFFFAOYSA-N
XLogP8.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.82
LogP ≤ 58.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate 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

(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
fluoroform;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 90738806
(2-ethyl-2-adamantyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 6-(2,2-dimethylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 6-(2-methylbutanoyloxy)bicyclo[2.2.1]heptane-2-carboxylate
CID 161462146
ethane;[1-[(2-methyl-2-adamantyl)oxy]-1-oxopropan-2-yl] 2,2-dimethylbutanoate
CID 91267656
(1-methoxy-2-methylpropyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 91016179
(1-butylcyclopentyl) 2-methylbutanoate;(1-tert-butylcyclopentyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclohexyl) 2-methylbutanoate;(1-ethylcyclopentyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(1-methylcyclohexyl) 2-methylbutanoate;(1-methylcyclopentyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(1-propylcyclohexyl) 2-methylbutanoate;(1-propylcyclopentyl) 2-methylbutanoate
CID 159880616
(2-butyl-2-adamantyl) 2-methylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate;(2-propan-2-yl-2-adamantyl) 2-methylbutanoate;(2-propyl-2-adamantyl) 2-methylbutanoate
CID 157391393
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
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 165074525
(2-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
4-butan-2-ylphenol;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91274644

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate (CID 91114231) is (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate is CCC(C)(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate?
The InChIKey is ZSQBXFCFSMUMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30O2.C16H26O2/c1-5-17(3,4)16(19)20-18(6-2)14-8-12-7-13(10-14)11-15(18)9-12;1-4-10(2)15(17)18-16(3)13-6-11-5-12(8-13)9-14(16)7-11/h12-15H,5-11H2,1-4H3;10-14H,4-9H2,1-3H3.
What are the key properties of (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate?
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate has a molecular weight of 528.82 g/mol, XLogP of 8.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 91114231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).