3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

C21H30O4 — CID 23550675

IUPAC3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23)
InChIKeyQTJCEEABASQNOC-UHFFFAOYSA-N
MW346.47 g/mol
LogP3.59
Rot. Bonds3

About 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid

3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 23550675) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID23550675
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3
InChIInChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23)
InChIKeyQTJCEEABASQNOC-UHFFFAOYSA-N
XLogP3.59
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5,6-tris(methoxycarbonyl)bicyclo[2.2.1]heptane-2-carboxylic acid
CID 20810647
2-adamantyl 3,5-diethyl-9-(2-hydroxyethylcarbamoyl)tricyclo[5.2.1.02,6]decane-8-carboxylate
CID 54051176
2-adamantyl carbonochloridate
CID 10878537
[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] adamantane-2-carboxylate
CID 11034444
2-adamantyl 3-methylbut-2-enoate
CID 558117
2-adamantyl 2-methylprop-2-enoate
CID 12039948
bis(2-adamantyl) butanedioate
CID 91715078
(5-methyl-4-tricyclo[5.3.1.13,9]dodecanyl) prop-2-enoate
CID 130312887
3-(2-methylprop-2-enoyloxy)cyclobutane-1,2-dicarboxylic acid
CID 67023090
5-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 23130233
dibenzyl (2S,3R)-5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59449188
3-O-(2-adamantyl) 2-O-(5-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;3-(1-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid;5,6-dimethyl-3-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxycarbonyl]bicyclo[2.2.1]heptane-2-carboxylic acid;2-O-ethyl 3-O-(2-oxooxolan-3-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2,3-dicarboxylate;4-tricyclo[5.2.1.02,6]decanylmethanol
CID 159147037

Frequently Asked Questions

What is the IUPAC name of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 23550675) is 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C(C)C2CC1C(C(=O)O)C2C(=O)OC1C2CC3CC(C2)CC1C3.
What is the InChIKey of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is QTJCEEABASQNOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O4/c1-9-10(2)16-8-15(9)17(20(22)23)18(16)21(24)25-19-13-4-11-3-12(6-13)7-14(19)5-11/h9-19H,3-8H2,1-2H3,(H,22,23).
What are the key properties of 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid?
3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 346.47 g/mol, XLogP of 3.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-adamantyloxycarbonyl)-5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 23550675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).