(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

C24H29FO3 — CID 20779609

IUPAC(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C)=CCC2(C)C
InChIInChI=1S/C24H29FO3/c1-7-28-22-14-20-18(16(3)10-11-24(20,5)6)13-19(22)17(4)21(25)9-8-15(2)12-23(26)27/h8-10,12-14H,7,11H2,1-6H3,(H,26,27)/b9-8+,15-12+,21-17+
InChIKeyDYFRLFTUHTUABX-RUXVIDSYSA-N
MW384.49 g/mol
LogP6.46
Rot. Bonds6

About (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid

(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (PubChem CID 20779609) has the molecular formula C24H29FO3 and a molecular weight of 384.49 g/mol. Its IUPAC name is (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.

Molecular Properties

Compound Name(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
PubChem CID20779609
Molecular FormulaC24H29FO3
Molecular Weight384.49 g/mol
Exact Mass384.21
IUPAC Name(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid
SMILESCCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C)=CCC2(C)C
InChIInChI=1S/C24H29FO3/c1-7-28-22-14-20-18(16(3)10-11-24(20,5)6)13-19(22)17(4)21(25)9-8-15(2)12-23(26)27/h8-10,12-14H,7,11H2,1-6H3,(H,26,27)/b9-8+,15-12+,21-17+
InChIKeyDYFRLFTUHTUABX-RUXVIDSYSA-N
XLogP6.46
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.49
LogP ≤ 56.46
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)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The IUPAC name of (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid (CID 20779609) is (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid.
What is the SMILES notation for (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The canonical SMILES for (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is CCOc1cc2c(cc1/C(C)=C(F)\C=C\C(C)=C\C(=O)O)C(C)=CCC2(C)C.
What is the InChIKey of (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
The InChIKey is DYFRLFTUHTUABX-RUXVIDSYSA-N. The full InChI is InChI=1S/C24H29FO3/c1-7-28-22-14-20-18(16(3)10-11-24(20,5)6)13-19(22)17(4)21(25)9-8-15(2)12-23(26)27/h8-10,12-14H,7,11H2,1-6H3,(H,26,27)/b9-8+,15-12+,21-17+.
What are the key properties of (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid?
(2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid has a molecular weight of 384.49 g/mol, XLogP of 6.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E)-7-(3-ethoxy-5,5,8-trimethyl-6H-naphthalen-2-yl)-6-fluoro-3-methylocta-2,4,6-trienoic acid is sourced from PubChem (CID 20779609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).