ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

C11H16O5 — CID 134855261

IUPACethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H16O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-9H,4H2,1-3H3/b6-5-/t8-,9+/m0/s1
InChIKeyYAAJOGJJRVTTDK-FEDQFDDPSA-N
MW228.24 g/mol
LogP0.82
Rot. Bonds4

About ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (PubChem CID 134855261) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
PubChem CID134855261
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
SMILESCCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C=O
InChIInChI=1S/C11H16O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-9H,4H2,1-3H3/b6-5-/t8-,9+/m0/s1
InChIKeyYAAJOGJJRVTTDK-FEDQFDDPSA-N
XLogP0.82
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate with MolForge

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Related Compounds

[(2R,6S)-3-Oxo-6-(propan-2-yloxy)-3,6-dihydro-2H-pyran-2-yl]methyl acetate
CID 54584293
ethyl (E)-3-[5-[(E)-3-ethoxy-3-oxo-prop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 5468983
ethyl (E)-3-[(4S,5S)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 10976818
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-3-[(4S,5R)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 12996486
ethyl (Z)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 15483612
ethyl (E)-3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 15483613
2,2,4-Trimethyl-5-(2-carbomethoxyvinyl)-1,3-dioxolane
CID 72770438
ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 102597543
Methyl (z)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129748885
Methyl (e)-3-[(4s,5s)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 129749391
methyl (E)-3-[(5R)-5-[(E)-3-methoxy-3-oxoprop-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 134837010

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate (CID 134855261) is ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is CCOC(=O)/C=C\[C@@H]1OC(C)(C)O[C@@H]1C=O.
What is the InChIKey of ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
The InChIKey is YAAJOGJJRVTTDK-FEDQFDDPSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-14-10(13)6-5-8-9(7-12)16-11(2,3)15-8/h5-9H,4H2,1-3H3/b6-5-/t8-,9+/m0/s1.
What are the key properties of ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate?
ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-[(4S,5S)-5-formyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate is sourced from PubChem (CID 134855261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).