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

C22H32O2 — CID 22967752

IUPAC(1-ethylcyclopent-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=CCC1
InChIInChI=1S/C22H32O2/c1-4-22(7-5-6-8-22)24-21(23)18-10-14-9-17(18)20-16-11-15(19(14)20)12(2)13(16)3/h5,7,12-20H,4,6,8-11H2,1-3H3
InChIKeyXBACWMZTIKNYSL-UHFFFAOYSA-N
MW328.50 g/mol
LogP4.84
Rot. Bonds3

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

(1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 22967752) has the molecular formula C22H32O2 and a molecular weight of 328.50 g/mol. Its IUPAC name is (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID22967752
Molecular FormulaC22H32O2
Molecular Weight328.50 g/mol
Exact Mass328.24
IUPAC Name(1-ethylcyclopent-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=CCC1
InChIInChI=1S/C22H32O2/c1-4-22(7-5-6-8-22)24-21(23)18-10-14-9-17(18)20-16-11-15(19(14)20)12(2)13(16)3/h5,7,12-20H,4,6,8-11H2,1-3H3
InChIKeyXBACWMZTIKNYSL-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.50
LogP ≤ 54.84
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'}

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 22967752) is (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1-ethylcyclopent-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=CCC1.
What is the InChIKey of (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is XBACWMZTIKNYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2/c1-4-22(7-5-6-8-22)24-21(23)18-10-14-9-17(18)20-16-11-15(19(14)20)12(2)13(16)3/h5,7,12-20H,4,6,8-11H2,1-3H3.
What are the key properties of (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 328.50 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopent-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 22967752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).