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

C12H18O5 — CID 132576255

IUPACethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-5-15-11(14)8(2)6-9(13)10-7-16-12(3,4)17-10/h6,10H,5,7H2,1-4H3/b8-6+/t10-/m0/s1
InChIKeyMEEJKDVUSSKPDP-PCGIRMHASA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds4

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

ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate (PubChem CID 132576255) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
PubChem CID132576255
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate
SMILESCCOC(=O)/C(C)=C/C(=O)[C@@H]1COC(C)(C)O1
InChIInChI=1S/C12H18O5/c1-5-15-11(14)8(2)6-9(13)10-7-16-12(3,4)17-10/h6,10H,5,7H2,1-4H3/b8-6+/t10-/m0/s1
InChIKeyMEEJKDVUSSKPDP-PCGIRMHASA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate (CID 132576255) is ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate is CCOC(=O)/C(C)=C/C(=O)[C@@H]1COC(C)(C)O1.
What is the InChIKey of ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate?
The InChIKey is MEEJKDVUSSKPDP-PCGIRMHASA-N. The full InChI is InChI=1S/C12H18O5/c1-5-15-11(14)8(2)6-9(13)10-7-16-12(3,4)17-10/h6,10H,5,7H2,1-4H3/b8-6+/t10-/m0/s1.
What are the key properties of ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate?
ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyl-4-oxobut-2-enoate is sourced from PubChem (CID 132576255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).