[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate

C12H16F2O4 — CID 91987947

IUPAC[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OC([C@H]1COC(C)(C)O1)C(F)(F)C=C
InChIInChI=1S/C12H16F2O4/c1-5-9(15)17-10(12(13,14)6-2)8-7-16-11(3,4)18-8/h5-6,8,10H,1-2,7H2,3-4H3/t8-,10?/m1/s1
InChIKeyNPTPZRKJZSYWGW-HNHGDDPOSA-N
MW262.25 g/mol
LogP2.06
Rot. Bonds5

About [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate

[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate (PubChem CID 91987947) has the molecular formula C12H16F2O4 and a molecular weight of 262.25 g/mol. Its IUPAC name is [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate.

Molecular Properties

Compound Name[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
PubChem CID91987947
Molecular FormulaC12H16F2O4
Molecular Weight262.25 g/mol
Exact Mass262.10
IUPAC Name[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate
SMILESC=CC(=O)OC([C@H]1COC(C)(C)O1)C(F)(F)C=C
InChIInChI=1S/C12H16F2O4/c1-5-9(15)17-10(12(13,14)6-2)8-7-16-11(3,4)18-8/h5-6,8,10H,1-2,7H2,3-4H3/t8-,10?/m1/s1
InChIKeyNPTPZRKJZSYWGW-HNHGDDPOSA-N
XLogP2.06
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate?
The IUPAC name of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate (CID 91987947) is [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate.
What is the SMILES notation for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate?
The canonical SMILES for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate is C=CC(=O)OC([C@H]1COC(C)(C)O1)C(F)(F)C=C.
What is the InChIKey of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate?
The InChIKey is NPTPZRKJZSYWGW-HNHGDDPOSA-N. The full InChI is InChI=1S/C12H16F2O4/c1-5-9(15)17-10(12(13,14)6-2)8-7-16-11(3,4)18-8/h5-6,8,10H,1-2,7H2,3-4H3/t8-,10?/m1/s1.
What are the key properties of [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate?
[1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate has a molecular weight of 262.25 g/mol, XLogP of 2.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-difluorobut-3-enyl] prop-2-enoate is sourced from PubChem (CID 91987947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).