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

C12H20O5 — CID 138968205

IUPACethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C12H20O5/c1-4-15-11(14)7-5-6-9-10(8-13)17-12(2,3)16-9/h5,7,9-10,13H,4,6,8H2,1-3H3/b7-5+/t9-,10+/m1/s1
InChIKeyMDIPZVHWTRORIS-NVETZNIKSA-N
MW244.29 g/mol
LogP1.01
Rot. Bonds5

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

ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (PubChem CID 138968205) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
PubChem CID138968205
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Nameethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
SMILESCCOC(=O)/C=C/C[C@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C12H20O5/c1-4-15-11(14)7-5-6-9-10(8-13)17-12(2,3)16-9/h5,7,9-10,13H,4,6,8H2,1-3H3/b7-5+/t9-,10+/m1/s1
InChIKeyMDIPZVHWTRORIS-NVETZNIKSA-N
XLogP1.01
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(2S,3S)-3-hydroxy-2-[(Z,3S)-3-hydroxyhept-1-enyl]-2,3-dihydropyran-6-one
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CID 132525149
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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate (CID 138968205) is ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is CCOC(=O)/C=C/C[C@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
The InChIKey is MDIPZVHWTRORIS-NVETZNIKSA-N. The full InChI is InChI=1S/C12H20O5/c1-4-15-11(14)7-5-6-9-10(8-13)17-12(2,3)16-9/h5,7,9-10,13H,4,6,8H2,1-3H3/b7-5+/t9-,10+/m1/s1.
What are the key properties of ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate?
ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate is sourced from PubChem (CID 138968205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).