(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

C20H34O3 — CID 18336205

IUPAC(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C20H34O3/c1-5-20(8-6-7-9-20)23-18(21)12-19(4,22)17-11-15-10-16(17)14(3)13(15)2/h13-17,22H,5-12H2,1-4H3
InChIKeyZYJNEDMYMRRCEV-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.32
Rot. Bonds5

About (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate

(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (PubChem CID 18336205) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
PubChem CID18336205
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
SMILESCCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C20H34O3/c1-5-20(8-6-7-9-20)23-18(21)12-19(4,22)17-11-15-10-16(17)14(3)13(15)2/h13-17,22H,5-12H2,1-4H3
InChIKeyZYJNEDMYMRRCEV-UHFFFAOYSA-N
XLogP4.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.49
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1,1,1-Trifluoro-2-methylpropan-2-yl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 60109227
[1-Cyclopentyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 5,6-diethylbicyclo[2.2.1]heptane-2-carboxylate
CID 144278207
Tert-butyl 2,4-dimethyl-2-[[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl]cyclopentane-1-carboxylate
CID 163615215
(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) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate
CID 18336218
(4-Hydroxy-4-methylpentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336230
(2-Methyl-4-oxopentan-2-yl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336242
2-(4-Methyl-2-oxocyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336256
2-(4-Methylcyclohexyl)propan-2-yl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336261
[3-[(2-Methylpropan-2-yl)oxy]-3-oxopropyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 18336293

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The IUPAC name of (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate (CID 18336205) is (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate.
What is the SMILES notation for (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The canonical SMILES for (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is CCC1(OC(=O)CC(C)(O)C2CC3CC2C(C)C3C)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
The InChIKey is ZYJNEDMYMRRCEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-5-20(8-6-7-9-20)23-18(21)12-19(4,22)17-11-15-10-16(17)14(3)13(15)2/h13-17,22H,5-12H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate?
(1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate has a molecular weight of 322.49 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxybutanoate is sourced from PubChem (CID 18336205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).