(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid

C14H23FO4 — CID 118287095

IUPAC(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCF)C(=O)O
InChIInChI=1S/C14H23FO4/c1-5-7-11(13(18)19-14(2,3)4)10(12(16)17)8-6-9-15/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyWMPMIMZZNOPLEO-GHMZBOCLSA-N
MW274.33 g/mol
LogP2.97
Rot. Bonds8

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

(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (PubChem CID 118287095) has the molecular formula C14H23FO4 and a molecular weight of 274.33 g/mol. Its IUPAC name is (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.

Molecular Properties

Compound Name(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
PubChem CID118287095
Molecular FormulaC14H23FO4
Molecular Weight274.33 g/mol
Exact Mass274.16
IUPAC Name(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid
SMILESC=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCF)C(=O)O
InChIInChI=1S/C14H23FO4/c1-5-7-11(13(18)19-14(2,3)4)10(12(16)17)8-6-9-15/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyWMPMIMZZNOPLEO-GHMZBOCLSA-N
XLogP2.97
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.33
LogP ≤ 52.97
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)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The IUPAC name of (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid (CID 118287095) is (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid.
What is the SMILES notation for (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The canonical SMILES for (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is C=CC[C@@H](C(=O)OC(C)(C)C)[C@@H](CCCF)C(=O)O.
What is the InChIKey of (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
The InChIKey is WMPMIMZZNOPLEO-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23FO4/c1-5-7-11(13(18)19-14(2,3)4)10(12(16)17)8-6-9-15/h5,10-11H,1,6-9H2,2-4H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid?
(2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid has a molecular weight of 274.33 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(3-fluoropropyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]hex-5-enoic acid is sourced from PubChem (CID 118287095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).