1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate

C10H12F6O3 — CID 15474452

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C(C)C
InChIInChI=1S/C10H12F6O3/c1-4(2)6(17)5(3)7(18)19-8(9(11,12)13)10(14,15)16/h4,6,8,17H,3H2,1-2H3/t6-/m1/s1
InChIKeyIFIVDKHTGKYDPV-ZCFIWIBFSA-N
MW294.19 g/mol
LogP2.60
Rot. Bonds4

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate (PubChem CID 15474452) has the molecular formula C10H12F6O3 and a molecular weight of 294.19 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
PubChem CID15474452
Molecular FormulaC10H12F6O3
Molecular Weight294.19 g/mol
Exact Mass294.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C(C)C
InChIInChI=1S/C10H12F6O3/c1-4(2)6(17)5(3)7(18)19-8(9(11,12)13)10(14,15)16/h4,6,8,17H,3H2,1-2H3/t6-/m1/s1
InChIKeyIFIVDKHTGKYDPV-ZCFIWIBFSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 52.60
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-4-methyl-2-methylidenepentanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate (CID 15474452) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)C(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
The InChIKey is IFIVDKHTGKYDPV-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H12F6O3/c1-4(2)6(17)5(3)7(18)19-8(9(11,12)13)10(14,15)16/h4,6,8,17H,3H2,1-2H3/t6-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-4-methyl-2-methylidenepentanoate has a molecular weight of 294.19 g/mol, XLogP of 2.60, 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-4-methyl-2-methylidenepentanoate is sourced from PubChem (CID 15474452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).