(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C23H34O2 — CID 22967756

IUPAC(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(C(C)C4C)C32)C=CCCC1
InChIInChI=1S/C23H34O2/c1-4-23(8-6-5-7-9-23)25-22(24)19-11-15-10-18(19)21-17-12-16(20(15)21)13(2)14(17)3/h6,8,13-21H,4-5,7,9-12H2,1-3H3
InChIKeyQSEYFGAWABJSFU-UHFFFAOYSA-N
MW342.52 g/mol
LogP5.23
Rot. Bonds3

About (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 22967756) has the molecular formula C23H34O2 and a molecular weight of 342.52 g/mol. Its IUPAC name is (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID22967756
Molecular FormulaC23H34O2
Molecular Weight342.52 g/mol
Exact Mass342.26
IUPAC Name(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(C(C)C4C)C32)C=CCCC1
InChIInChI=1S/C23H34O2/c1-4-23(8-6-5-7-9-23)25-22(24)19-11-15-10-18(19)21-17-12-16(20(15)21)13(2)14(17)3/h6,8,13-21H,4-5,7,9-12H2,1-3H3
InChIKeyQSEYFGAWABJSFU-UHFFFAOYSA-N
XLogP5.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.52
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate 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-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 22967756) is (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4CC(C(C)C4C)C32)C=CCCC1.
What is the InChIKey of (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is QSEYFGAWABJSFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O2/c1-4-23(8-6-5-7-9-23)25-22(24)19-11-15-10-18(19)21-17-12-16(20(15)21)13(2)14(17)3/h6,8,13-21H,4-5,7,9-12H2,1-3H3.
What are the key properties of (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 342.52 g/mol, XLogP of 5.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 22967756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).