(2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid

C28H40O3 — CID 152758160

About (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid

(2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid (PubChem CID 152758160) has the molecular formula C28H40O3 and a molecular weight of 424.63 g/mol. Its IUPAC name is (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid
• PubChem CID: 152758160
• Molecular Formula: C28H40O3
• Molecular Weight: 424.63 g/mol
• Exact Mass: 424.30
• IUPAC Name: (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid
• SMILES: CCCOc1cc2c(cc1C1CC1C(C)/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C28H40O3/c1-8-13-31-25-17-24-23(27(4,5)11-12-28(24,6)7)16-22(25)21-15-20(21)19(3)10-9-18(2)14-26(29)30/h9-10,14,16-17,19-21H,8,11-13,15H2,1-7H3,(H,29,30)/b10-9+,18-14+
• InChIKey: XHNRBNKZUQNSNR-BFHPBESDSA-N
• XLogP: 7.15
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.63
LogP ≤ 5	7.15
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 (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid?

The IUPAC name of (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid (CID 152758160) is (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid.

What is the SMILES notation for (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid?

The canonical SMILES for (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid is CCCOc1cc2c(cc1C1CC1C(C)/C=C/C(C)=C/C(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid?

The InChIKey is XHNRBNKZUQNSNR-BFHPBESDSA-N. The full InChI is InChI=1S/C28H40O3/c1-8-13-31-25-17-24-23(27(4,5)11-12-28(24,6)7)16-22(25)21-15-20(21)19(3)10-9-18(2)14-26(29)30/h9-10,14,16-17,19-21H,8,11-13,15H2,1-7H3,(H,29,30)/b10-9+,18-14+.

What are the key properties of (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid?

(2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid has a molecular weight of 424.63 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E)-3-methyl-6-[2-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)cyclopropyl]hepta-2,4-dienoic acid is sourced from PubChem (CID 152758160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).