ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate

C26H30O3 — CID 88629519

About ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate

ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate (PubChem CID 88629519) has the molecular formula C26H30O3 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate.

Molecular Properties

• Compound Name: ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
• PubChem CID: 88629519
• Molecular Formula: C26H30O3
• Molecular Weight: 390.52 g/mol
• Exact Mass: 390.22
• IUPAC Name: ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate
• SMILES: CCOC(=O)/C(=C/C1=CCC(=C=O)C=C1)c1ccc2c(c1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H30O3/c1-6-29-24(28)21(15-18-7-9-19(17-27)10-8-18)20-11-12-22-23(16-20)26(4,5)14-13-25(22,2)3/h7-9,11-12,15-16H,6,10,13-14H2,1-5H3/b21-15+
• InChIKey: ZSSYAVGTSDRDKH-RCCKNPSSSA-N
• XLogP: 5.63
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate?

The IUPAC name of ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate (CID 88629519) is ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate.

What is the SMILES notation for ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate?

The canonical SMILES for ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate is CCOC(=O)/C(=C/C1=CCC(=C=O)C=C1)c1ccc2c(c1)C(C)(C)CCC2(C)C.

What is the InChIKey of ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate?

The InChIKey is ZSSYAVGTSDRDKH-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H30O3/c1-6-29-24(28)21(15-18-7-9-19(17-27)10-8-18)20-11-12-22-23(16-20)26(4,5)14-13-25(22,2)3/h7-9,11-12,15-16H,6,10,13-14H2,1-5H3/b21-15+.

What are the key properties of ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate?

ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate has a molecular weight of 390.52 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E)-3-[4-(oxomethylidene)cyclohexa-1,5-dien-1-yl]-2-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-2-enoate is sourced from PubChem (CID 88629519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).