ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

C23H29FO3 — CID 13018666

IUPACethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C(/F)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C23H29FO3/c1-8-27-22(25)13-16(3)11-9-10-15(2)12-20(24)23-17(4)14-21(26-7)18(5)19(23)6/h9-14H,8H2,1-7H3/b11-9+,15-10+,16-13+,20-12+
InChIKeyOKKRRMNKKAUTKF-LUXNZNIGSA-N
MW372.48 g/mol
LogP5.94
Rot. Bonds7

About ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate

ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 13018666) has the molecular formula C23H29FO3 and a molecular weight of 372.48 g/mol. Its IUPAC name is ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Nameethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID13018666
Molecular FormulaC23H29FO3
Molecular Weight372.48 g/mol
Exact Mass372.21
IUPAC Nameethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCCOC(=O)/C=C(C)/C=C/C=C(C)/C=C(/F)c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C23H29FO3/c1-8-27-22(25)13-16(3)11-9-10-15(2)12-20(24)23-17(4)14-21(26-7)18(5)19(23)6/h9-14H,8H2,1-7H3/b11-9+,15-10+,16-13+,20-12+
InChIKeyOKKRRMNKKAUTKF-LUXNZNIGSA-N
XLogP5.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.48
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 13018666) is ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is CCOC(=O)/C=C(C)/C=C/C=C(C)/C=C(/F)c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is OKKRRMNKKAUTKF-LUXNZNIGSA-N. The full InChI is InChI=1S/C23H29FO3/c1-8-27-22(25)13-16(3)11-9-10-15(2)12-20(24)23-17(4)14-21(26-7)18(5)19(23)6/h9-14H,8H2,1-7H3/b11-9+,15-10+,16-13+,20-12+.
What are the key properties of ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 372.48 g/mol, XLogP of 5.94, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E,6E,8E)-9-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 13018666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).