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

C20H34O3 — CID 18336204

IUPAC(1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CCCCC1
InChIInChI=1S/C20H34O3/c1-4-20(8-6-5-7-9-20)23-19(22)12-18(21)17-11-15-10-16(17)14(3)13(15)2/h13-18,21H,4-12H2,1-3H3
InChIKeyRSQBYCDWWUPZNR-UHFFFAOYSA-N
MW322.49 g/mol
LogP4.32
Rot. Bonds5

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

(1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (PubChem CID 18336204) has the molecular formula C20H34O3 and a molecular weight of 322.49 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
PubChem CID18336204
Molecular FormulaC20H34O3
Molecular Weight322.49 g/mol
Exact Mass322.25
IUPAC Name(1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate
SMILESCCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CCCCC1
InChIInChI=1S/C20H34O3/c1-4-20(8-6-5-7-9-20)23-19(22)12-18(21)17-11-15-10-16(17)14(3)13(15)2/h13-18,21H,4-12H2,1-3H3
InChIKeyRSQBYCDWWUPZNR-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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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The IUPAC name of (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate (CID 18336204) is (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate.
What is the SMILES notation for (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The canonical SMILES for (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is CCC1(OC(=O)CC(O)C2CC3CC2C(C)C3C)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
The InChIKey is RSQBYCDWWUPZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O3/c1-4-20(8-6-5-7-9-20)23-19(22)12-18(21)17-11-15-10-16(17)14(3)13(15)2/h13-18,21H,4-12H2,1-3H3.
What are the key properties of (1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate?
(1-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate 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-ethylcyclohexyl) 3-(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)-3-hydroxypropanoate is sourced from PubChem (CID 18336204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).