(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene

C21H37FO — CID 144915520

IUPAC(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene
SMILESC=C/C(=C\C(F)=C(\OC)C(C)CC)C(C(C)CC)C(C)C(C)C
InChIInChI=1S/C21H37FO/c1-10-15(6)20(17(8)14(4)5)18(12-3)13-19(22)21(23-9)16(7)11-2/h12-17,20H,3,10-11H2,1-2,4-9H3/b18-13+,21-19-
InChIKeyFOVZGFYXOQCLKE-TYAGKJNSSA-N
MW324.52 g/mol
LogP6.93
Rot. Bonds10

About (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene

(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene (PubChem CID 144915520) has the molecular formula C21H37FO and a molecular weight of 324.52 g/mol. Its IUPAC name is (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene.

Molecular Properties

Compound Name(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene
PubChem CID144915520
Molecular FormulaC21H37FO
Molecular Weight324.52 g/mol
Exact Mass324.28
IUPAC Name(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene
SMILESC=C/C(=C\C(F)=C(\OC)C(C)CC)C(C(C)CC)C(C)C(C)C
InChIInChI=1S/C21H37FO/c1-10-15(6)20(17(8)14(4)5)18(12-3)13-19(22)21(23-9)16(7)11-2/h12-17,20H,3,10-11H2,1-2,4-9H3/b18-13+,21-19-
InChIKeyFOVZGFYXOQCLKE-TYAGKJNSSA-N
XLogP6.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.52
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene?
The IUPAC name of (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene (CID 144915520) is (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene.
What is the SMILES notation for (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene?
The canonical SMILES for (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene is C=C/C(=C\C(F)=C(\OC)C(C)CC)C(C(C)CC)C(C)C(C)C.
What is the InChIKey of (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene?
The InChIKey is FOVZGFYXOQCLKE-TYAGKJNSSA-N. The full InChI is InChI=1S/C21H37FO/c1-10-15(6)20(17(8)14(4)5)18(12-3)13-19(22)21(23-9)16(7)11-2/h12-17,20H,3,10-11H2,1-2,4-9H3/b18-13+,21-19-.
What are the key properties of (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene?
(4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene has a molecular weight of 324.52 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z,6E)-8-butan-2-yl-7-ethenyl-5-fluoro-4-methoxy-3,9,10-trimethylundeca-4,6-diene is sourced from PubChem (CID 144915520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).