(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid

C27H36F2O3 — CID 10366304

About (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid

(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid (PubChem CID 10366304) has the molecular formula C27H36F2O3 and a molecular weight of 446.58 g/mol. Its IUPAC name is (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid.

Molecular Properties

• Compound Name: (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid
• PubChem CID: 10366304
• Molecular Formula: C27H36F2O3
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.26
• IUPAC Name: (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid
• SMILES: CCCOc1cc2c(cc1/C(CC)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C27H36F2O3/c1-8-14-32-23-16-21-20(26(4,5)12-13-27(21,6)7)15-19(23)18(9-2)22(28)11-10-17(3)24(29)25(30)31/h10-11,15-16H,8-9,12-14H2,1-7H3,(H,30,31)/b11-10+,22-18+,24-17-
• InChIKey: SIODPSRMLDFCFQ-ICQQDPNZSA-N
• XLogP: 7.80
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	7.80
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 (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid?

The IUPAC name of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid (CID 10366304) is (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid.

What is the SMILES notation for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid?

The canonical SMILES for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid is CCCOc1cc2c(cc1/C(CC)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)(C)CCC2(C)C.

What is the InChIKey of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid?

The InChIKey is SIODPSRMLDFCFQ-ICQQDPNZSA-N. The full InChI is InChI=1S/C27H36F2O3/c1-8-14-32-23-16-21-20(26(4,5)12-13-27(21,6)7)15-19(23)18(9-2)22(28)11-10-17(3)24(29)25(30)31/h10-11,15-16H,8-9,12-14H2,1-7H3,(H,30,31)/b11-10+,22-18+,24-17-.

What are the key properties of (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid?

(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid has a molecular weight of 446.58 g/mol, XLogP of 7.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)nona-2,4,6-trienoic acid is sourced from PubChem (CID 10366304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).