1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate

C9H10F6O3 — CID 15474451

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC
InChIInChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h5,7,16H,2-3H2,1H3/t5-/m1/s1
InChIKeyUTMQMZUVVLJJST-RXMQYKEDSA-N
MW280.16 g/mol
LogP2.35
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate (PubChem CID 15474451) has the molecular formula C9H10F6O3 and a molecular weight of 280.16 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate
PubChem CID15474451
Molecular FormulaC9H10F6O3
Molecular Weight280.16 g/mol
Exact Mass280.05
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC
InChIInChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h5,7,16H,2-3H2,1H3/t5-/m1/s1
InChIKeyUTMQMZUVVLJJST-RXMQYKEDSA-N
XLogP2.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate (CID 15474451) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate?
The InChIKey is UTMQMZUVVLJJST-RXMQYKEDSA-N. The full InChI is InChI=1S/C9H10F6O3/c1-3-5(16)4(2)6(17)18-7(8(10,11)12)9(13,14)15/h5,7,16H,2-3H2,1H3/t5-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate has a molecular weight of 280.16 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-2-methylidenepentanoate is sourced from PubChem (CID 15474451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).