ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate

C12H18F2O4 — CID 66792379

IUPACethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate
SMILESC=C[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-5-8(9-7-17-11(3,4)18-9)12(13,14)10(15)16-6-2/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyLNWLIDDOEGDPGW-DTWKUNHWSA-N
MW264.27 g/mol
LogP2.14
Rot. Bonds5

About ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate

ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate (PubChem CID 66792379) has the molecular formula C12H18F2O4 and a molecular weight of 264.27 g/mol. Its IUPAC name is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate
PubChem CID66792379
Molecular FormulaC12H18F2O4
Molecular Weight264.27 g/mol
Exact Mass264.12
IUPAC Nameethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate
SMILESC=C[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC
InChIInChI=1S/C12H18F2O4/c1-5-8(9-7-17-11(3,4)18-9)12(13,14)10(15)16-6-2/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1
InChIKeyLNWLIDDOEGDPGW-DTWKUNHWSA-N
XLogP2.14
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate?
The IUPAC name of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate (CID 66792379) is ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate is C=C[C@@H]([C@H]1COC(C)(C)O1)C(F)(F)C(=O)OCC.
What is the InChIKey of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate?
The InChIKey is LNWLIDDOEGDPGW-DTWKUNHWSA-N. The full InChI is InChI=1S/C12H18F2O4/c1-5-8(9-7-17-11(3,4)18-9)12(13,14)10(15)16-6-2/h5,8-9H,1,6-7H2,2-4H3/t8-,9+/m0/s1.
What are the key properties of ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate?
ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate has a molecular weight of 264.27 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluoropent-4-enoate is sourced from PubChem (CID 66792379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).