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

C22H27FO3 — CID 13018663

IUPACmethyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C(F)=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C22H27FO3/c1-14(11-22(24)26-7)9-8-10-15(2)20(23)13-19-16(3)12-21(25-6)18(5)17(19)4/h8-13H,1-7H3/b9-8+,14-11+,15-10+,20-13-
InChIKeyPFUJQYUOFXXOSH-JCNUCJDGSA-N
MW358.45 g/mol
LogP5.55
Rot. Bonds6

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

methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (PubChem CID 13018663) has the molecular formula C22H27FO3 and a molecular weight of 358.45 g/mol. Its IUPAC name is methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.

Molecular Properties

Compound Namemethyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
PubChem CID13018663
Molecular FormulaC22H27FO3
Molecular Weight358.45 g/mol
Exact Mass358.19
IUPAC Namemethyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
SMILESCOC(=O)/C=C(C)/C=C/C=C(C)/C(F)=C/c1c(C)cc(OC)c(C)c1C
InChIInChI=1S/C22H27FO3/c1-14(11-22(24)26-7)9-8-10-15(2)20(23)13-19-16(3)12-21(25-6)18(5)17(19)4/h8-13H,1-7H3/b9-8+,14-11+,15-10+,20-13-
InChIKeyPFUJQYUOFXXOSH-JCNUCJDGSA-N
XLogP5.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.45
LogP ≤ 55.55
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 methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The IUPAC name of methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate (CID 13018663) is methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate.
What is the SMILES notation for methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The canonical SMILES for methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is COC(=O)/C=C(C)/C=C/C=C(C)/C(F)=C/c1c(C)cc(OC)c(C)c1C.
What is the InChIKey of methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
The InChIKey is PFUJQYUOFXXOSH-JCNUCJDGSA-N. The full InChI is InChI=1S/C22H27FO3/c1-14(11-22(24)26-7)9-8-10-15(2)20(23)13-19-16(3)12-21(25-6)18(5)17(19)4/h8-13H,1-7H3/b9-8+,14-11+,15-10+,20-13-.
What are the key properties of methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate?
methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate has a molecular weight of 358.45 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4E,6E,8Z)-8-fluoro-9-(4-methoxy-2,3,6-trimethylphenyl)-3,7-dimethylnona-2,4,6,8-tetraenoate is sourced from PubChem (CID 13018663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).