(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate

C21H34O3 — CID 18336219

IUPAC(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C21H34O3/c1-4-21(11-14-5-6-16(21)7-14)24-20(23)10-19(22)18-9-15-8-17(18)13(3)12(15)2/h12-19,22H,4-11H2,1-3H3
InChIKeyRHUMDIZHKYSVOL-UHFFFAOYSA-N
MW334.50 g/mol
LogP4.18
Rot. Bonds5

About (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate

(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (PubChem CID 18336219) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
PubChem CID18336219
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Name(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CC2CCC1C2
InChIInChI=1S/C21H34O3/c1-4-21(11-14-5-6-16(21)7-14)24-20(23)10-19(22)18-9-15-8-17(18)13(3)12(15)2/h12-19,22H,4-11H2,1-3H3
InChIKeyRHUMDIZHKYSVOL-UHFFFAOYSA-N
XLogP4.18
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate with MolForge

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Related Compounds

Borneol Bornylacetat
CID 129637952
(2-Methyl-2-bicyclo[2.2.1]heptanyl) 2-fluoro-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]butanoate
CID 59066845
2-Bicyclo[2.2.1]heptanyl 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate;methanol
CID 91546128
ethyl 2-[(2S)-2-hydroxy-2-bicyclo[2.2.1]heptanyl]acetate
CID 155932652
propan-2-yl 2-[(1R,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 102378092
Tert-butyl 9,10-dihydroxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 15538967
(1-Cyclohexylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336201
(1-Ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336204
(1-Ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
CID 18336206
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 2-(1'-hydroxy-5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,2'-cyclopentane]-1'-yl)acetate
CID 18336216
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-(1-ethoxyethoxy)propanoate
CID 18336217
(2-Ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336218

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The IUPAC name of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (CID 18336219) is (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.
What is the SMILES notation for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The canonical SMILES for (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CC2CCC1C2.
What is the InChIKey of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The InChIKey is RHUMDIZHKYSVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O3/c1-4-21(11-14-5-6-16(21)7-14)24-20(23)10-19(22)18-9-15-8-17(18)13(3)12(15)2/h12-19,22H,4-11H2,1-3H3.
What are the key properties of (2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
(2-ethyl-2-bicyclo[2.2.1]heptanyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate has a molecular weight of 334.50 g/mol, XLogP of 4.18, 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-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).