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

C26H34F2O3 — CID 10388100

IUPAC(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34F2O3/c1-8-13-31-22-15-20-19(25(4,5)11-12-26(20,6)7)14-18(22)17(3)21(27)10-9-16(2)23(28)24(29)30/h9-10,14-15H,8,11-13H2,1-7H3,(H,29,30)/b10-9+,21-17+,23-16-
InChIKeyNBJBFIPYTZZRGB-FKMUTFPDSA-N
MW432.55 g/mol
LogP7.41
Rot. Bonds7

About (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-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)octa-2,4,6-trienoic acid (PubChem CID 10388100) has the molecular formula C26H34F2O3 and a molecular weight of 432.55 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)octa-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)octa-2,4,6-trienoic acid
PubChem CID10388100
Molecular FormulaC26H34F2O3
Molecular Weight432.55 g/mol
Exact Mass432.25
IUPAC Name(2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
SMILESCCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C(/F)C(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H34F2O3/c1-8-13-31-22-15-20-19(25(4,5)11-12-26(20,6)7)14-18(22)17(3)21(27)10-9-16(2)23(28)24(29)30/h9-10,14-15H,8,11-13H2,1-7H3,(H,29,30)/b10-9+,21-17+,23-16-
InChIKeyNBJBFIPYTZZRGB-FKMUTFPDSA-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 (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-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)octa-2,4,6-trienoic acid (CID 10388100) is (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-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)octa-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)octa-2,4,6-trienoic acid is CCCOc1cc2c(cc1/C(C)=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)octa-2,4,6-trienoic acid?
The InChIKey is NBJBFIPYTZZRGB-FKMUTFPDSA-N. The full InChI is InChI=1S/C26H34F2O3/c1-8-13-31-22-15-20-19(25(4,5)11-12-26(20,6)7)14-18(22)17(3)21(27)10-9-16(2)23(28)24(29)30/h9-10,14-15H,8,11-13H2,1-7H3,(H,29,30)/b10-9+,21-17+,23-16-.
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)octa-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)octa-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 (2Z,4E,6E)-2,6-difluoro-3-methyl-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 10388100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).