(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

C22H36O3 — CID 18336222

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(O)C2(C)CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(24)10-19(23)21(4)12-16-9-18(21)14(3)13(16)2/h13-19,23H,5-12H2,1-4H3
InChIKeyHSDVVENOJGKSKF-UHFFFAOYSA-N
MW348.53 g/mol
LogP4.57
Rot. Bonds5

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (PubChem CID 18336222) has the molecular formula C22H36O3 and a molecular weight of 348.53 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
PubChem CID18336222
Molecular FormulaC22H36O3
Molecular Weight348.53 g/mol
Exact Mass348.27
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate
SMILESCCC1(OC(=O)CC(O)C2(C)CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(24)10-19(23)21(4)12-16-9-18(21)14(3)13(16)2/h13-19,23H,5-12H2,1-4H3
InChIKeyHSDVVENOJGKSKF-UHFFFAOYSA-N
XLogP4.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Spiroinonotsuoxotriol A
CID 156582998
3-Hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 2750884
2-Hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
CID 2770860
Borneol Bornylacetat
CID 129637952
Tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23520736
(3-Methyl-2-bicyclo[2.2.1]heptanyl) 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate;1,1,1-trifluoropropane
CID 90810214
2-Bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol
CID 91546128
(1R,2S,3S,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 6543878
(1R,2S,3R,4R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 7054452
3-Hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 123347184
tert-butyl (1R,2R,5S,8S)-8-hydroxy-2,6,6-trimethylbicyclo[3.2.1]octane-1-carboxylate
CID 139187139
(2S,3R)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 145918843

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate (CID 18336222) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is CCC1(OC(=O)CC(O)C2(C)CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
The InChIKey is HSDVVENOJGKSKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O3/c1-5-22(11-15-6-7-17(22)8-15)25-20(24)10-19(23)21(4)12-16-9-18(21)14(3)13(16)2/h13-19,23H,5-12H2,1-4H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate has a molecular weight of 348.53 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-hydroxy-3-(2,5,6-trimethyl-2-bicyclo[2.2.1]heptanyl)propanoate is sourced from PubChem (CID 18336222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).