(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

Related Compounds

(1-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
tert-butyl 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate;(1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 91021133
(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
CID 147785257
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 163476957
(2-ethyl-3,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172715167
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954
(1-ethylcyclohex-2-en-1-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 22967756
9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxamide
CID 71205240
(1-methylcyclopentyl) 10-oxapentacyclo[6.3.1.13,6.02,7.09,11]tridecane-4-carboxylate
CID 158318049
(1-methylcyclohexyl) 5,7-diethyl-6-oxaheptacyclo[9.6.1.13,9.113,16.02,10.04,8.012,17]icosane-14-carboxylate
CID 70933073
bis(4,6-diethyl-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-3-one);4,6-diethyl-3a,4,6,6a-tetrahydro-1H-furo[3,4-c]furan-3-one;tris(3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylic acid);bis((1-ethylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate);(1-methylcyclopentyl) 3,5-diethyltricyclo[5.2.1.02,6]decane-8-carboxylate
CID 158569339

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).