(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C21H32O2 — CID 90329150

IUPAC(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(C)C(C4)C32)CCCC1
InChIInChI=1S/C21H32O2/c1-3-21(6-4-5-7-21)23-20(22)17-11-14-10-16(17)19-13-8-12(2)15(9-13)18(14)19/h12-19H,3-11H2,1-2H3
InChIKeyZHFQPVWEJGVUKH-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.82
Rot. Bonds3

About (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 90329150) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID90329150
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(C)C(C4)C32)CCCC1
InChIInChI=1S/C21H32O2/c1-3-21(6-4-5-7-21)23-20(22)17-11-14-10-16(17)19-13-8-12(2)15(9-13)18(14)19/h12-19H,3-11H2,1-2H3
InChIKeyZHFQPVWEJGVUKH-UHFFFAOYSA-N
XLogP4.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-ethylcyclopentyl) 9-methyltetracyclo[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-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 90329150) is (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4CC(C)C(C4)C32)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is ZHFQPVWEJGVUKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-3-21(6-4-5-7-21)23-20(22)17-11-14-10-16(17)19-13-8-12(2)15(9-13)18(14)19/h12-19H,3-11H2,1-2H3.
What are the key properties of (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 316.49 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 90329150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).