ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

C13H20O5 — CID 11086362

IUPACethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C13H20O5/c1-6-16-12(15)8(2)7-10-11(9(3)14)18-13(4,5)17-10/h7,10-11H,6H2,1-5H3/b8-7+/t10-,11+/m0/s1
InChIKeyHAENJJZEJIHFHX-IAYMVZNDSA-N
MW256.30 g/mol
LogP1.60
Rot. Bonds4

About ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate

ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate (PubChem CID 11086362) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
PubChem CID11086362
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Nameethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate
SMILESCCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(C)=O
InChIInChI=1S/C13H20O5/c1-6-16-12(15)8(2)7-10-11(9(3)14)18-13(4,5)17-10/h7,10-11H,6H2,1-5H3/b8-7+/t10-,11+/m0/s1
InChIKeyHAENJJZEJIHFHX-IAYMVZNDSA-N
XLogP1.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate (CID 11086362) is ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate is CCOC(=O)/C(C)=C/[C@@H]1OC(C)(C)O[C@@H]1C(C)=O.
What is the InChIKey of ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
The InChIKey is HAENJJZEJIHFHX-IAYMVZNDSA-N. The full InChI is InChI=1S/C13H20O5/c1-6-16-12(15)8(2)7-10-11(9(3)14)18-13(4,5)17-10/h7,10-11H,6H2,1-5H3/b8-7+/t10-,11+/m0/s1.
What are the key properties of ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate?
ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylprop-2-enoate is sourced from PubChem (CID 11086362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).