(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate

C20H34O2 — CID 21339991

IUPAC(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCCC1(OC(=O)CC2CC3CC2C(C)(C)C3C)CCCCC1
InChIInChI=1S/C20H34O2/c1-5-20(9-7-6-8-10-20)22-18(21)13-16-11-15-12-17(16)19(3,4)14(15)2/h14-17H,5-13H2,1-4H3
InChIKeyGKBUIXDOLGUVHF-UHFFFAOYSA-N
MW306.49 g/mol
LogP5.35
Rot. Bonds4

About (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate

(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate (PubChem CID 21339991) has the molecular formula C20H34O2 and a molecular weight of 306.49 g/mol. Its IUPAC name is (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate.

Molecular Properties

Compound Name(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
PubChem CID21339991
Molecular FormulaC20H34O2
Molecular Weight306.49 g/mol
Exact Mass306.26
IUPAC Name(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate
SMILESCCC1(OC(=O)CC2CC3CC2C(C)(C)C3C)CCCCC1
InChIInChI=1S/C20H34O2/c1-5-20(9-7-6-8-10-20)22-18(21)13-16-11-15-12-17(16)19(3,4)14(15)2/h14-17H,5-13H2,1-4H3
InChIKeyGKBUIXDOLGUVHF-UHFFFAOYSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.49
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The IUPAC name of (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate (CID 21339991) is (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate.
What is the SMILES notation for (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The canonical SMILES for (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate is CCC1(OC(=O)CC2CC3CC2C(C)(C)C3C)CCCCC1.
What is the InChIKey of (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
The InChIKey is GKBUIXDOLGUVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2/c1-5-20(9-7-6-8-10-20)22-18(21)13-16-11-15-12-17(16)19(3,4)14(15)2/h14-17H,5-13H2,1-4H3.
What are the key properties of (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate?
(1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate has a molecular weight of 306.49 g/mol, XLogP of 5.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl) 2-(5,6,6-trimethyl-2-bicyclo[2.2.1]heptanyl)acetate is sourced from PubChem (CID 21339991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).