ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal

C27H48O5 — CID 142124232

About ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal

ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal (PubChem CID 142124232) has the molecular formula C27H48O5 and a molecular weight of 452.68 g/mol. Its IUPAC name is ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal.

Molecular Properties

• Compound Name: ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal
• PubChem CID: 142124232
• Molecular Formula: C27H48O5
• Molecular Weight: 452.68 g/mol
• Exact Mass: 452.35
• IUPAC Name: ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal
• SMILES: CC1CCC(C)(C)C(CCCC=O)C1CC1OCC2(C)CCC(O)CC12.CCOC(C)=O
• InChI: InChI=1S/C23H40O3.C4H8O2/c1-16-8-10-22(2,3)19(7-5-6-12-24)18(16)14-21-20-13-17(25)9-11-23(20,4)15-26-21;1-3-6-4(2)5/h12,16-21,25H,5-11,13-15H2,1-4H3;3H2,1-2H3
• InChIKey: WDQIPFVSTPVRLV-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 72.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.68
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal?

The IUPAC name of ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal (CID 142124232) is ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal.

What is the SMILES notation for ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal?

The canonical SMILES for ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal is CC1CCC(C)(C)C(CCCC=O)C1CC1OCC2(C)CCC(O)CC12.CCOC(C)=O.

What is the InChIKey of ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal?

The InChIKey is WDQIPFVSTPVRLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40O3.C4H8O2/c1-16-8-10-22(2,3)19(7-5-6-12-24)18(16)14-21-20-13-17(25)9-11-23(20,4)15-26-21;1-3-6-4(2)5/h12,16-21,25H,5-11,13-15H2,1-4H3;3H2,1-2H3.

What are the key properties of ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal?

ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal has a molecular weight of 452.68 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl acetate;4-[6-[(6-hydroxy-3a-methyl-3,4,5,6,7,7a-hexahydro-1H-2-benzofuran-1-yl)methyl]-2,2,5-trimethylcyclohexyl]butanal is sourced from PubChem (CID 142124232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).