ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate

C9H14F2O3 — CID 122392013

IUPACethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate
SMILESC=C(C)C[C@@](O)(C(=O)OCC)C(F)F
InChIInChI=1S/C9H14F2O3/c1-4-14-8(12)9(13,7(10)11)5-6(2)3/h7,13H,2,4-5H2,1,3H3/t9-/m0/s1
InChIKeyPXFWADIZRSZMNY-VIFPVBQESA-N
MW208.20 g/mol
LogP1.51
Rot. Bonds5

About ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate

ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate (PubChem CID 122392013) has the molecular formula C9H14F2O3 and a molecular weight of 208.20 g/mol. Its IUPAC name is ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate
PubChem CID122392013
Molecular FormulaC9H14F2O3
Molecular Weight208.20 g/mol
Exact Mass208.09
IUPAC Nameethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate
SMILESC=C(C)C[C@@](O)(C(=O)OCC)C(F)F
InChIInChI=1S/C9H14F2O3/c1-4-14-8(12)9(13,7(10)11)5-6(2)3/h7,13H,2,4-5H2,1,3H3/t9-/m0/s1
InChIKeyPXFWADIZRSZMNY-VIFPVBQESA-N
XLogP1.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 51.51
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 ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate?
The IUPAC name of ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate (CID 122392013) is ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate.
What is the SMILES notation for ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate?
The canonical SMILES for ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate is C=C(C)C[C@@](O)(C(=O)OCC)C(F)F.
What is the InChIKey of ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate?
The InChIKey is PXFWADIZRSZMNY-VIFPVBQESA-N. The full InChI is InChI=1S/C9H14F2O3/c1-4-14-8(12)9(13,7(10)11)5-6(2)3/h7,13H,2,4-5H2,1,3H3/t9-/m0/s1.
What are the key properties of ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate?
ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate has a molecular weight of 208.20 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-(difluoromethyl)-2-hydroxy-4-methylpent-4-enoate is sourced from PubChem (CID 122392013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).