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

C25H33FO3 — CID 11654230

IUPAC(2E,4E,6E)-6-fluoro-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(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33FO3/c1-7-14-29-22-16-20-19(24(3,4)12-13-25(20,5)6)15-18(22)17(2)21(26)10-8-9-11-23(27)28/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,28)/b10-8+,11-9+,21-17+
InChIKeyGYIJBURRTXIMLY-XUKCCSPWSA-N
MW400.53 g/mol
LogP6.72
Rot. Bonds7

About (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid

(2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (PubChem CID 11654230) has the molecular formula C25H33FO3 and a molecular weight of 400.53 g/mol. Its IUPAC name is (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid
PubChem CID11654230
Molecular FormulaC25H33FO3
Molecular Weight400.53 g/mol
Exact Mass400.24
IUPAC Name(2E,4E,6E)-6-fluoro-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(=O)O)C(C)(C)CCC2(C)C
InChIInChI=1S/C25H33FO3/c1-7-14-29-22-16-20-19(24(3,4)12-13-25(20,5)6)15-18(22)17(2)21(26)10-8-9-11-23(27)28/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,28)/b10-8+,11-9+,21-17+
InChIKeyGYIJBURRTXIMLY-XUKCCSPWSA-N
XLogP6.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.53
LogP ≤ 56.72
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 (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid (CID 11654230) is (2E,4E,6E)-6-fluoro-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 (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-6-fluoro-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(=O)O)C(C)(C)CCC2(C)C.
What is the InChIKey of (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
The InChIKey is GYIJBURRTXIMLY-XUKCCSPWSA-N. The full InChI is InChI=1S/C25H33FO3/c1-7-14-29-22-16-20-19(24(3,4)12-13-25(20,5)6)15-18(22)17(2)21(26)10-8-9-11-23(27)28/h8-11,15-16H,7,12-14H2,1-6H3,(H,27,28)/b10-8+,11-9+,21-17+.
What are the key properties of (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid?
(2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid has a molecular weight of 400.53 g/mol, XLogP of 6.72, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-6-fluoro-7-(5,5,8,8-tetramethyl-3-propoxy-6,7-dihydronaphthalen-2-yl)octa-2,4,6-trienoic acid is sourced from PubChem (CID 11654230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).