7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid

C26H34F2O3 — CID 85045969

IUPAC7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1C(CC)=C(F)C=CC(C)=C(F)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34F2O3/c1-8-17(21(27)11-10-16(3)23(28)24(29)30)18-14-19-20(15-22(18)31-9-2)26(6,7)13-12-25(19,4)5/h10-11,14-15H,8-9,12-13H2,1-7H3,(H,29,30)
InChIKeyVRUDXAYZASOLFZ-UHFFFAOYSA-N
MW432.55 g/mol
LogP7.41
Rot. Bonds7

About 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid

7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid (PubChem CID 85045969) has the molecular formula C26H34F2O3 and a molecular weight of 432.55 g/mol. Its IUPAC name is 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid.

Molecular Properties

Compound Name7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid
PubChem CID85045969
Molecular FormulaC26H34F2O3
Molecular Weight432.55 g/mol
Exact Mass432.25
IUPAC Name7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1C(CC)=C(F)C=CC(C)=C(F)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34F2O3/c1-8-17(21(27)11-10-16(3)23(28)24(29)30)18-14-19-20(15-22(18)31-9-2)26(6,7)13-12-25(19,4)5/h10-11,14-15H,8-9,12-13H2,1-7H3,(H,29,30)
InChIKeyVRUDXAYZASOLFZ-UHFFFAOYSA-N
XLogP7.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.55
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid?
The IUPAC name of 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid (CID 85045969) is 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid.
What is the SMILES notation for 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid?
The canonical SMILES for 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid is CCOc1cc2c(cc1C(CC)=C(F)C=CC(C)=C(F)C(=O)O)C(C)(C)CCC2(C)C.
What is the InChIKey of 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid?
The InChIKey is VRUDXAYZASOLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F2O3/c1-8-17(21(27)11-10-16(3)23(28)24(29)30)18-14-19-20(15-22(18)31-9-2)26(6,7)13-12-25(19,4)5/h10-11,14-15H,8-9,12-13H2,1-7H3,(H,29,30).
What are the key properties of 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid?
7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid has a molecular weight of 432.55 g/mol, XLogP of 7.41, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-ethoxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-2,6-difluoro-3-methylnona-2,4,6-trienoic acid is sourced from PubChem (CID 85045969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).