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

C12H18O5 — CID 11010120

IUPACethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-11(14)7-9(13)5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-8H2,1-3H3/b6-5+/t10-/m0/s1
InChIKeyLGELHXADIOROFG-PORFMDCZSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds5

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

ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate (PubChem CID 11010120) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate.

Molecular Properties

Compound Nameethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate
PubChem CID11010120
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate
SMILESCCOC(=O)CC(=O)/C=C/[C@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-4-15-11(14)7-9(13)5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-8H2,1-3H3/b6-5+/t10-/m0/s1
InChIKeyLGELHXADIOROFG-PORFMDCZSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2R,6S)-3-Oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
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Ethyl (R)-(-)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
CID 7269394
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-trans-2-propenoate
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CID 11367648
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
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Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
CID 10012651
Ethyl (S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
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ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
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Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)acrylate
CID 5363635
methyl (Z)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)prop-2-enoate
CID 5363642
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CID 6368476

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate?
The IUPAC name of ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate (CID 11010120) is ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate.
What is the SMILES notation for ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate?
The canonical SMILES for ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate is CCOC(=O)CC(=O)/C=C/[C@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate?
The InChIKey is LGELHXADIOROFG-PORFMDCZSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-15-11(14)7-9(13)5-6-10-8-16-12(2,3)17-10/h5-6,10H,4,7-8H2,1-3H3/b6-5+/t10-/m0/s1.
What are the key properties of ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate?
ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-oxopent-4-enoate is sourced from PubChem (CID 11010120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).