3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione

C19H25FO3 — CID 177067652

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione
SMILESCCCC1=C(F)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
InChIInChI=1S/C19H25FO3/c1-5-7-14-16(20)17(21)15(19(23)18(14)22)11-10-13(4)9-6-8-12(2)3/h8,10,21H,5-7,9,11H2,1-4H3/b13-10+
InChIKeySERPEKAQQLKFAS-JLHYYAGUSA-N
MW320.40 g/mol
LogP5.06
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione (PubChem CID 177067652) has the molecular formula C19H25FO3 and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione
PubChem CID177067652
Molecular FormulaC19H25FO3
Molecular Weight320.40 g/mol
Exact Mass320.18
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione
SMILESCCCC1=C(F)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O
InChIInChI=1S/C19H25FO3/c1-5-7-14-16(20)17(21)15(19(23)18(14)22)11-10-13(4)9-6-8-12(2)3/h8,10,21H,5-7,9,11H2,1-4H3/b13-10+
InChIKeySERPEKAQQLKFAS-JLHYYAGUSA-N
XLogP5.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.40
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione (CID 177067652) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione is CCCC1=C(F)C(O)=C(C/C=C(\C)CCC=C(C)C)C(=O)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione?
The InChIKey is SERPEKAQQLKFAS-JLHYYAGUSA-N. The full InChI is InChI=1S/C19H25FO3/c1-5-7-14-16(20)17(21)15(19(23)18(14)22)11-10-13(4)9-6-8-12(2)3/h8,10,21H,5-7,9,11H2,1-4H3/b13-10+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione has a molecular weight of 320.40 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-fluoro-4-hydroxy-6-propylcyclohexa-3,5-diene-1,2-dione is sourced from PubChem (CID 177067652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).