(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate

C33H56O6 — CID 165074525

IUPAC(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
SMILESC.CCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2.C15H24O4.CH4/c1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10;/h11-15H,4-10H2,1-3H3;9-12H,5-8H2,1-4H3;1H4
InChIKeyUBVUAUJAKPQKIM-UHFFFAOYSA-N
MW548.81 g/mol
LogP7.51
Rot. Bonds7

About (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate

(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate (PubChem CID 165074525) has the molecular formula C33H56O6 and a molecular weight of 548.81 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
PubChem CID165074525
Molecular FormulaC33H56O6
Molecular Weight548.81 g/mol
Exact Mass548.41
IUPAC Name(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
SMILESC.CCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2.C15H24O4.CH4/c1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10;/h11-15H,4-10H2,1-3H3;9-12H,5-8H2,1-4H3;1H4
InChIKeyUBVUAUJAKPQKIM-UHFFFAOYSA-N
XLogP7.51
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.81
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate
CID 59653727
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylbutanoate
CID 91114231
(2-butan-2-yl-2-adamantyl) 2,2-dimethylbutanoate;(2-ethyl-2-adamantyl) 2-methylbutanoate
CID 90825098
methane;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 160650696
[(1S)-5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl] 2,2-dimethylbutanoate
CID 129082604
(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
bis((2-ethyl-2-adamantyl) 2,2-dimethylbutanoate);(4-ethyl-4-tetracyclo[6.2.1.13,6.02,7]dodecanyl) 2-methylbutanoate;bis((3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate);bis((5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate
CID 159593636
[2-(2-methoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528271
[2-(3-ethoxypropyl)-2-adamantyl] 2-methylbutanoate
CID 23528273
(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;(2-methyl-2-adamantyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl) 2-methylprop-2-enoate
CID 161239166
tert-butyl 2,2-dimethylbutanoate;methane;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate;(2-propan-2-yl-2-adamantyl) 2,2-dimethylbutanoate
CID 159468780
[2-(2-ethoxyethyl)-2-adamantyl] 2-methylbutanoate
CID 23528269

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate (CID 165074525) is (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate is C.CCC(C)(C)C(=O)OC1C2CCC1OC(=O)C(C)C2.CCC(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
The InChIKey is UBVUAUJAKPQKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C15H24O4.CH4/c1-4-11(3)16(18)19-17(5-2)14-7-12-6-13(9-14)10-15(17)8-12;1-5-15(3,4)14(17)19-12-10-6-7-11(12)18-13(16)9(2)8-10;/h11-15H,4-10H2,1-3H3;9-12H,5-8H2,1-4H3;1H4.
What are the key properties of (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate?
(2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate has a molecular weight of 548.81 g/mol, XLogP of 7.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-methylbutanoate;methane;(4-methyl-3-oxo-2-oxabicyclo[4.2.1]nonan-9-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 165074525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).