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

C11H16O5 — CID 10704531

IUPACmethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate
SMILESCOC(=O)C(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8H,5,7H2,1-3H3/b6-4+/t8-/m0/s1
InChIKeyIJMRDMLVPMUFRU-JQTRYQTASA-N
MW228.24 g/mol
LogP0.83
Rot. Bonds4

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

methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate (PubChem CID 10704531) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate
PubChem CID10704531
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Namemethyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate
SMILESCOC(=O)C(=O)/C=C/C[C@H]1COC(C)(C)O1
InChIInChI=1S/C11H16O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8H,5,7H2,1-3H3/b6-4+/t8-/m0/s1
InChIKeyIJMRDMLVPMUFRU-JQTRYQTASA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11458548
ethyl (Z)-3-[(4S,5S)-5-acetyl-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
CID 11299489
methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
CID 11658918
ethyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 11736033
(2E,4E)-1-(2,2-dimethyl-1,3-dioxolan-4-yl)hepta-2,4-dien-1-one
CID 134981928
ethyl (E)-2,2-diethoxy-7-fluoro-6-oxohept-4-enoate
CID 24975734
methyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 14081244
ethyl (E)-4-(2,2-dimethyl-1,3-dioxolan-4-yl)but-2-enoate
CID 12038757
methyl (E)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 14081242
methyl (Z)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]hex-4-enoate
CID 59372886
(E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]pent-3-en-2-one
CID 59885963
methyl (E)-4-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)but-2-enoate
CID 70882954

Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate?
The IUPAC name of methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate (CID 10704531) is methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate.
What is the SMILES notation for methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate?
The canonical SMILES for methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate is COC(=O)C(=O)/C=C/C[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate?
The InChIKey is IJMRDMLVPMUFRU-JQTRYQTASA-N. The full InChI is InChI=1S/C11H16O5/c1-11(2)15-7-8(16-11)5-4-6-9(12)10(13)14-3/h4,6,8H,5,7H2,1-3H3/b6-4+/t8-/m0/s1.
What are the key properties of methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate?
methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate has a molecular weight of 228.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-oxopent-3-enoate is sourced from PubChem (CID 10704531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).