(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid

C16H25F3O4 — CID 126691298

IUPAC(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
SMILESC=CCC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyIGVDVLHKUAVTGN-VXGBXAGGSA-N
MW338.37 g/mol
LogP4.34
Rot. Bonds9

About (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid

(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid (PubChem CID 126691298) has the molecular formula C16H25F3O4 and a molecular weight of 338.37 g/mol. Its IUPAC name is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
PubChem CID126691298
Molecular FormulaC16H25F3O4
Molecular Weight338.37 g/mol
Exact Mass338.17
IUPAC Name(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid
SMILESC=CCC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCC(F)(F)F)C(=O)O
InChIInChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21)/t11-,12-/m1/s1
InChIKeyIGVDVLHKUAVTGN-VXGBXAGGSA-N
XLogP4.34
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 54.34
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 (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The IUPAC name of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid (CID 126691298) is (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid.
What is the SMILES notation for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The canonical SMILES for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid is C=CCC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCC(F)(F)F)C(=O)O.
What is the InChIKey of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
The InChIKey is IGVDVLHKUAVTGN-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H25F3O4/c1-5-6-8-12(14(22)23-15(2,3)4)11(13(20)21)9-7-10-16(17,18)19/h5,11-12H,1,6-10H2,2-4H3,(H,20,21)/t11-,12-/m1/s1.
What are the key properties of (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid?
(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid has a molecular weight of 338.37 g/mol, XLogP of 4.34, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-(4,4,4-trifluorobutyl)hept-6-enoic acid is sourced from PubChem (CID 126691298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).