(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C30H50O4 — CID 163476957

IUPAC(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(CC4OC(O)C(CC(C)(C)C)C(C)C)C32)CCCC1
InChIInChI=1S/C30H50O4/c1-7-30(10-8-9-11-30)34-28(32)21-13-18-12-20(21)26-22-14-19(25(18)26)15-24(22)33-27(31)23(17(2)3)16-29(4,5)6/h17-27,31H,7-16H2,1-6H3
InChIKeyCBGLGNZIIMCQQD-UHFFFAOYSA-N
MW474.73 g/mol
LogP6.59
Rot. Bonds8

About (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 163476957) has the molecular formula C30H50O4 and a molecular weight of 474.73 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID163476957
Molecular FormulaC30H50O4
Molecular Weight474.73 g/mol
Exact Mass474.37
IUPAC Name(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCCC1(OC(=O)C2CC3CC2C2C4CC(CC4OC(O)C(CC(C)(C)C)C(C)C)C32)CCCC1
InChIInChI=1S/C30H50O4/c1-7-30(10-8-9-11-30)34-28(32)21-13-18-12-20(21)26-22-14-19(25(18)26)15-24(22)33-27(31)23(17(2)3)16-29(4,5)6/h17-27,31H,7-16H2,1-6H3
InChIKeyCBGLGNZIIMCQQD-UHFFFAOYSA-N
XLogP6.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.73
LogP ≤ 56.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

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Related Compounds

(1-ethylcyclopentyl) 9-methyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 90329150
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-ethylcyclooctyl) tetracyclo[6.2.1.13,6.02,7]dodec-9-ene-4-carboxylate
CID 172737418
(2-methyl-2-adamantyl) 10-(4,4-dimethyl-2-propan-2-ylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 122499955
(1-ethylcyclopentyl) 6-iodo-5-methyliodanuidylbicyclo[2.2.1]heptane-2-carboxylate
CID 147785257
1-adamantylmethoxymethyl 10-(2-tert-butyl-4,4-dimethylpentanoyl)oxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
CID 89298658
bis(1-ethylcyclohexyl) cyclohexane-1,2-dicarboxylate
CID 67386872
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 5,6-ditert-butylbicyclo[2.2.1]heptane-2-carboxylate
CID 144980557
(1-ethylcyclopentyl) 6-[1-(2,2-dimethylpropyl)-2,2-dimethylcyclopropanecarbonyl]oxybicyclo[2.2.1]heptane-2-carboxylate
CID 70888793
(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
2-methylpropane;2-methylsulfanylbutan-2-yl 10-acetyloxytetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate;sulfanol
CID 143325662
ethane;(1-ethylcyclopentyl) bicyclo[2.2.1]heptane-2-carboxylate
CID 91327954

Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of (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) is (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CCC1(OC(=O)C2CC3CC2C2C4CC(CC4OC(O)C(CC(C)(C)C)C(C)C)C32)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is CBGLGNZIIMCQQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50O4/c1-7-30(10-8-9-11-30)34-28(32)21-13-18-12-20(21)26-22-14-19(25(18)26)15-24(22)33-27(31)23(17(2)3)16-29(4,5)6/h17-27,31H,7-16H2,1-6H3.
What are the key properties of (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
(1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 474.73 g/mol, XLogP of 6.59, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 10-(1-hydroxy-4,4-dimethyl-2-propan-2-ylpentoxy)tetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 163476957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).