(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate

C37H62O4 — CID 90825098

IUPAC(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C17H28O2/c1-6-13(3)20(22-18(21)19(4,5)7-2)16-9-14-8-15(11-16)12-17(20)10-14;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12/h13-17H,6-12H2,1-5H3;11-15H,4-10H2,1-3H3
InChIKeyQWXQRXSCUMKPGP-UHFFFAOYSA-N
MW570.90 g/mol
LogP9.39
Rot. Bonds9

About (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate

(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate (PubChem CID 90825098) has the molecular formula C37H62O4 and a molecular weight of 570.90 g/mol. Its IUPAC name is (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate.

Molecular Properties

Compound Name(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
PubChem CID90825098
Molecular FormulaC37H62O4
Molecular Weight570.90 g/mol
Exact Mass570.46
IUPAC Name(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
SMILESCCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C20H34O2.C17H28O2/c1-6-13(3)20(22-18(21)19(4,5)7-2)16-9-14-8-15(11-16)12-17(20)10-14;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12/h13-17H,6-12H2,1-5H3;11-15H,4-10H2,1-3H3
InChIKeyQWXQRXSCUMKPGP-UHFFFAOYSA-N
XLogP9.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.90
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-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-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
[2-(1-methoxypropan-2-yl)-2-adamantyl] 2,2-dimethylbutanoate
CID 164994091
(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) 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
(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-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269
(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-ethyl-2-adamantyl) 2-fluoro-2-methylbutanoate
CID 58823640
(2-ethyl-5-methyl-2-adamantyl) 2,2-dimethylbutanoate
CID 67473183
[2-(3-methoxypropyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 23528275
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273

Frequently Asked Questions

What is the IUPAC name of (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate?
The IUPAC name of (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate (CID 90825098) is (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate.
What is the SMILES notation for (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate?
The canonical SMILES for (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate is CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.CCC(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate?
The InChIKey is QWXQRXSCUMKPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2.C17H28O2/c1-6-13(3)20(22-18(21)19(4,5)7-2)16-9-14-8-15(11-16)12-17(20)10-14;1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12/h13-17H,6-12H2,1-5H3;11-15H,4-10H2,1-3H3.
What are the key properties of (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate?
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate has a molecular weight of 570.90 g/mol, XLogP of 9.39, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate is sourced from PubChem (CID 90825098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).