5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid

C28H38O3 — CID 57076071

About 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid

5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid (PubChem CID 57076071) has the molecular formula C28H38O3 and a molecular weight of 422.61 g/mol. Its IUPAC name is 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid.

Molecular Properties

• Compound Name: 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid
• PubChem CID: 57076071
• Molecular Formula: C28H38O3
• Molecular Weight: 422.61 g/mol
• Exact Mass: 422.28
• IUPAC Name: 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid
• SMILES: CCCOc1cc2c(cc1C(C(=O)O)=C(C)C=CC1=CCCC1)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H38O3/c1-7-16-31-24-18-23-22(27(3,4)14-15-28(23,5)6)17-21(24)25(26(29)30)19(2)12-13-20-10-8-9-11-20/h10,12-13,17-18H,7-9,11,14-16H2,1-6H3,(H,29,30)
• InChIKey: XVMSJWFDCQZFNS-UHFFFAOYSA-N
• XLogP: 7.35
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	422.61
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	1
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 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid?

The IUPAC name of 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid (CID 57076071) is 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid.

What is the SMILES notation for 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid?

The canonical SMILES for 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid is CCCOc1cc2c(cc1C(C(=O)O)=C(C)C=CC1=CCCC1)C(C)(C)CCC2(C)C.

What is the InChIKey of 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid?

The InChIKey is XVMSJWFDCQZFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O3/c1-7-16-31-24-18-23-22(27(3,4)14-15-28(23,5)6)17-21(24)25(26(29)30)19(2)12-13-20-10-8-9-11-20/h10,12-13,17-18H,7-9,11,14-16H2,1-6H3,(H,29,30).

What are the key properties of 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid?

5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid has a molecular weight of 422.61 g/mol, XLogP of 7.35, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(cyclopenten-1-yl)-3-methyl-2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)penta-2,4-dienoic acid is sourced from PubChem (CID 57076071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).