ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate

C27H36O9 — CID 159861698

About ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate

ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate (PubChem CID 159861698) has the molecular formula C27H36O9 and a molecular weight of 504.58 g/mol. Its IUPAC name is ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate
• PubChem CID: 159861698
• Molecular Formula: C27H36O9
• Molecular Weight: 504.58 g/mol
• Exact Mass: 504.24
• IUPAC Name: ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate
• SMILES: CC1(C)OC2OC(COC(=O)C3=CC=CC3)C3OC(C)(C)OC3C2O1.CCOC(=O)C1=CC=C(C)C1
• InChI: InChI=1S/C18H24O7.C9H12O2/c1-17(2)22-12-11(9-20-15(19)10-7-5-6-8-10)21-16-14(13(12)23-17)24-18(3,4)25-16;1-3-11-9(10)8-5-4-7(2)6-8/h5-7,11-14,16H,8-9H2,1-4H3;4-5H,3,6H2,1-2H3
• InChIKey: NRFNYXKMRDUSIF-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate?

The IUPAC name of ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate (CID 159861698) is ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate.

What is the SMILES notation for ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate?

The canonical SMILES for ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate is CC1(C)OC2OC(COC(=O)C3=CC=CC3)C3OC(C)(C)OC3C2O1.CCOC(=O)C1=CC=C(C)C1.

What is the InChIKey of ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate?

The InChIKey is NRFNYXKMRDUSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O7.C9H12O2/c1-17(2)22-12-11(9-20-15(19)10-7-5-6-8-10)21-16-14(13(12)23-17)24-18(3,4)25-16;1-3-11-9(10)8-5-4-7(2)6-8/h5-7,11-14,16H,8-9H2,1-4H3;4-5H,3,6H2,1-2H3.

What are the key properties of ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate?

ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate has a molecular weight of 504.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methylcyclopenta-1,3-diene-1-carboxylate;(4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl)methyl cyclopenta-1,3-diene-1-carboxylate is sourced from PubChem (CID 159861698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).