ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate

C29H34O3 — CID 19920651

About ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate

ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate (PubChem CID 19920651) has the molecular formula C29H34O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
• PubChem CID: 19920651
• Molecular Formula: C29H34O3
• Molecular Weight: 430.59 g/mol
• Exact Mass: 430.25
• IUPAC Name: ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate
• SMILES: CCOC(=O)c1cccc(/C(C=O)=C/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1
• InChI: InChI=1S/C29H34O3/c1-7-32-27(31)23-10-8-9-22(17-23)24(19-30)12-11-20(2)21-13-14-25-26(18-21)29(5,6)16-15-28(25,3)4/h8-14,17-19H,7,15-16H2,1-6H3/b20-11+,24-12+
• InChIKey: FSTYQYATYZQRCM-MCORFEDZSA-N
• XLogP: 6.90
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.59
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate?

The IUPAC name of ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate (CID 19920651) is ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate.

What is the SMILES notation for ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate?

The canonical SMILES for ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate is CCOC(=O)c1cccc(/C(C=O)=C/C=C(\C)c2ccc3c(c2)C(C)(C)CCC3(C)C)c1.

What is the InChIKey of ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate?

The InChIKey is FSTYQYATYZQRCM-MCORFEDZSA-N. The full InChI is InChI=1S/C29H34O3/c1-7-32-27(31)23-10-8-9-22(17-23)24(19-30)12-11-20(2)21-13-14-25-26(18-21)29(5,6)16-15-28(25,3)4/h8-14,17-19H,7,15-16H2,1-6H3/b20-11+,24-12+.

What are the key properties of ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate?

ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate has a molecular weight of 430.59 g/mol, XLogP of 6.90, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[(2Z,4E)-1-oxo-5-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)hexa-2,4-dien-2-yl]benzoate is sourced from PubChem (CID 19920651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).