methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate

C12H19F3O3 — CID 11043763

IUPACmethyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate
SMILESCOC(=O)[C@H](CC=C(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-8(2)4-5-9(11(17)18-3)10(16)6-7-12(13,14)15/h4,9-10,16H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyIMZHQULDMJOMQR-NXEZZACHSA-N
MW268.27 g/mol
LogP2.84
Rot. Bonds6

About methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate

methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate (PubChem CID 11043763) has the molecular formula C12H19F3O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate
PubChem CID11043763
Molecular FormulaC12H19F3O3
Molecular Weight268.27 g/mol
Exact Mass268.13
IUPAC Namemethyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate
SMILESCOC(=O)[C@H](CC=C(C)C)[C@H](O)CCC(F)(F)F
InChIInChI=1S/C12H19F3O3/c1-8(2)4-5-9(11(17)18-3)10(16)6-7-12(13,14)15/h4,9-10,16H,5-7H2,1-3H3/t9-,10-/m1/s1
InChIKeyIMZHQULDMJOMQR-NXEZZACHSA-N
XLogP2.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.84
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 methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate?
The IUPAC name of methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate (CID 11043763) is methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate.
What is the SMILES notation for methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate?
The canonical SMILES for methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate is COC(=O)[C@H](CC=C(C)C)[C@H](O)CCC(F)(F)F.
What is the InChIKey of methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate?
The InChIKey is IMZHQULDMJOMQR-NXEZZACHSA-N. The full InChI is InChI=1S/C12H19F3O3/c1-8(2)4-5-9(11(17)18-3)10(16)6-7-12(13,14)15/h4,9-10,16H,5-7H2,1-3H3/t9-,10-/m1/s1.
What are the key properties of methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate?
methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate has a molecular weight of 268.27 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-5-methyl-2-[(1R)-4,4,4-trifluoro-1-hydroxybutyl]hex-4-enoate is sourced from PubChem (CID 11043763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).