1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate

C11H14F6O3 — CID 11077698

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC(C)C
InChIInChI=1S/C11H14F6O3/c1-5(2)4-7(18)6(3)8(19)20-9(10(12,13)14)11(15,16)17/h5,7,9,18H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyGRYLPWZSJCOJIV-SSDOTTSWSA-N
MW308.22 g/mol
LogP2.99
Rot. Bonds5

About 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate

1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate (PubChem CID 11077698) has the molecular formula C11H14F6O3 and a molecular weight of 308.22 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate
PubChem CID11077698
Molecular FormulaC11H14F6O3
Molecular Weight308.22 g/mol
Exact Mass308.08
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate
SMILESC=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC(C)C
InChIInChI=1S/C11H14F6O3/c1-5(2)4-7(18)6(3)8(19)20-9(10(12,13)14)11(15,16)17/h5,7,9,18H,3-4H2,1-2H3/t7-/m1/s1
InChIKeyGRYLPWZSJCOJIV-SSDOTTSWSA-N
XLogP2.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.99
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-5-methyl-2-methylidenehexanoate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate (CID 11077698) is 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate is C=C(C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H](O)CC(C)C.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate?
The InChIKey is GRYLPWZSJCOJIV-SSDOTTSWSA-N. The full InChI is InChI=1S/C11H14F6O3/c1-5(2)4-7(18)6(3)8(19)20-9(10(12,13)14)11(15,16)17/h5,7,9,18H,3-4H2,1-2H3/t7-/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate?
1,1,1,3,3,3-hexafluoropropan-2-yl (3R)-3-hydroxy-5-methyl-2-methylidenehexanoate has a molecular weight of 308.22 g/mol, XLogP of 2.99, 5 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-5-methyl-2-methylidenehexanoate is sourced from PubChem (CID 11077698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).