5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

C15H23F3O4 — CID 90081905

IUPAC5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=C(C)CC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H23F3O4/c1-9(2)8-11(13(21)22-14(3,4)5)10(12(19)20)6-7-15(16,17)18/h10-11H,1,6-8H2,2-5H3,(H,19,20)
InChIKeySDQJLDLPQLQSRJ-UHFFFAOYSA-N
MW324.34 g/mol
LogP3.95
Rot. Bonds7

About 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid

5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (PubChem CID 90081905) has the molecular formula C15H23F3O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.

Molecular Properties

Compound Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
PubChem CID90081905
Molecular FormulaC15H23F3O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid
SMILESC=C(C)CC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O
InChIInChI=1S/C15H23F3O4/c1-9(2)8-11(13(21)22-14(3,4)5)10(12(19)20)6-7-15(16,17)18/h10-11H,1,6-8H2,2-5H3,(H,19,20)
InChIKeySDQJLDLPQLQSRJ-UHFFFAOYSA-N
XLogP3.95
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The IUPAC name of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid (CID 90081905) is 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid.
What is the SMILES notation for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The canonical SMILES for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is C=C(C)CC(C(=O)OC(C)(C)C)C(CCC(F)(F)F)C(=O)O.
What is the InChIKey of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
The InChIKey is SDQJLDLPQLQSRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3O4/c1-9(2)8-11(13(21)22-14(3,4)5)10(12(19)20)6-7-15(16,17)18/h10-11H,1,6-8H2,2-5H3,(H,19,20).
What are the key properties of 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid?
5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid has a molecular weight of 324.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(3,3,3-trifluoropropyl)hex-5-enoic acid is sourced from PubChem (CID 90081905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).