(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C23H36O2 — CID 126726910

IUPAC(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3(C(C)C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C23H36O2/c1-12(2)23(18-6-15-5-16(8-18)9-19(23)7-15)25-22(24)21-11-17-10-20(21)14(4)13(17)3/h12-21H,5-11H2,1-4H3
InChIKeyXAOIOQASAFZBHK-UHFFFAOYSA-N
MW344.54 g/mol
LogP5.31
Rot. Bonds3

About (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 126726910) has the molecular formula C23H36O2 and a molecular weight of 344.54 g/mol. Its IUPAC name is (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID126726910
Molecular FormulaC23H36O2
Molecular Weight344.54 g/mol
Exact Mass344.27
IUPAC Name(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C(=O)OC3(C(C)C)C4CC5CC(C4)CC3C5)C(C2)C1C
InChIInChI=1S/C23H36O2/c1-12(2)23(18-6-15-5-16(8-18)9-19(23)7-15)25-22(24)21-11-17-10-20(21)14(4)13(17)3/h12-21H,5-11H2,1-4H3
InChIKeyXAOIOQASAFZBHK-UHFFFAOYSA-N
XLogP5.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.54
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-propan-2-yl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20681907
(2-propan-2-yl-2-adamantyl) prop-2-enoate;yttrium
CID 58325682
(2-propan-2-yl-2-adamantyl) 2-methylbut-2-enoate
CID 162348120
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 91144013
2-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;methane
CID 162025436
(2-ethyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-ethyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;(2-methyl-2-bicyclo[2.2.1]heptanyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 159326494
(2-methyl-2-adamantyl) 5-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 90329145
tert-butyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate;5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 90901644
(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl) 2-methyladamantane-2-carboxylate
CID 23518161
2-methylbutan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336244
3-hydroxypropyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 59366082
1-[(2-propan-2-yl-2-adamantyl)oxy]prop-2-enylideneoxidanium
CID 161402913

Frequently Asked Questions

What is the IUPAC name of (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 126726910) is (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C(=O)OC3(C(C)C)C4CC5CC(C4)CC3C5)C(C2)C1C.
What is the InChIKey of (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XAOIOQASAFZBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36O2/c1-12(2)23(18-6-15-5-16(8-18)9-19(23)7-15)25-22(24)21-11-17-10-20(21)14(4)13(17)3/h12-21H,5-11H2,1-4H3.
What are the key properties of (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
(2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 344.54 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-propan-2-yl-2-adamantyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 126726910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).