ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C12H18O4 — CID 11458791

IUPACethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,7-10H,1,6H2,2-4H3/b8-7+/t9-,10+/m0/s1
InChIKeyFPOGIKDEANACIF-ACMYFRETSA-N
MW226.27 g/mol
LogP1.81
Rot. Bonds4

About ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 11458791) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID11458791
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Nameethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESC=C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC
InChIInChI=1S/C12H18O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,7-10H,1,6H2,2-4H3/b8-7+/t9-,10+/m0/s1
InChIKeyFPOGIKDEANACIF-ACMYFRETSA-N
XLogP1.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.81
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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Related Compounds

ethyl (E)-3-[(4R,5R)-5-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10913537
ethyl (E)-3-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 53342470
ethyl (E)-3-[(4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 14684127
ethyl (E)-3-[(4R,5R)-2,2-dimethyl-5-undecyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11653288
ethyl (E)-3-[(4S,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10935474
ethyl (Z)-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11142483
ethyl (E)-3-[(2S,3R)-3-ethyloxiran-2-yl]prop-2-enoate
CID 132515341
ethyl (E)-3-(3-methyloxiran-2-yl)prop-2-enoate
CID 6156658
ethyl (E)-3-[(4S,5R)-2,2-dimethyl-5-[(Z)-oct-2-enyl]-1,3-dioxolan-4-yl]prop-2-enoate
CID 53354882
ethyl (E)-3-[(3aS,4R,6R,6aR)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]prop-2-enoate
CID 101189686
ethyl (E)-3-[(4R,5S)-5-[(R)-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-hydroxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 6519224
ethyl 3-[(4S,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14932711

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 11458791) is ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is C=C[C@@H]1OC(C)(C)O[C@@H]1/C=C/C(=O)OCC.
What is the InChIKey of ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is FPOGIKDEANACIF-ACMYFRETSA-N. The full InChI is InChI=1S/C12H18O4/c1-5-9-10(16-12(3,4)15-9)7-8-11(13)14-6-2/h5,7-10H,1,6H2,2-4H3/b8-7+/t9-,10+/m0/s1.
What are the key properties of ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 226.27 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4R,5S)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 11458791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).