ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate

C23H32O2 — CID 10593278

About ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate

ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate (PubChem CID 10593278) has the molecular formula C23H32O2 and a molecular weight of 340.51 g/mol. Its IUPAC name is ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate.

Molecular Properties

• Compound Name: ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate
• PubChem CID: 10593278
• Molecular Formula: C23H32O2
• Molecular Weight: 340.51 g/mol
• Exact Mass: 340.24
• IUPAC Name: ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate
• SMILES: CCOC(=O)/C=C(C)/C=C/C=C(/C)C1=CC2=C(C)CCCC2(C)CC1
• InChI: InChI=1S/C23H32O2/c1-6-25-22(24)15-17(2)9-7-10-18(3)20-12-14-23(5)13-8-11-19(4)21(23)16-20/h7,9-10,15-16H,6,8,11-14H2,1-5H3/b9-7+,17-15+,18-10-
• InChIKey: YERCKCQJOAFBQY-DDZVKYMWSA-N
• XLogP: 6.23
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.51
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate?

The IUPAC name of ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate (CID 10593278) is ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate.

What is the SMILES notation for ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate?

The canonical SMILES for ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate is CCOC(=O)/C=C(C)/C=C/C=C(/C)C1=CC2=C(C)CCCC2(C)CC1.

What is the InChIKey of ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate?

The InChIKey is YERCKCQJOAFBQY-DDZVKYMWSA-N. The full InChI is InChI=1S/C23H32O2/c1-6-25-22(24)15-17(2)9-7-10-18(3)20-12-14-23(5)13-8-11-19(4)21(23)16-20/h7,9-10,15-16H,6,8,11-14H2,1-5H3/b9-7+,17-15+,18-10-.

What are the key properties of ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate?

ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate has a molecular weight of 340.51 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,4E,6Z)-7-(4a,8-dimethyl-4,5,6,7-tetrahydro-3H-naphthalen-2-yl)-3-methylocta-2,4,6-trienoate is sourced from PubChem (CID 10593278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).