ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate

C15H24O5 — CID 10850616

IUPACethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
SMILESCCOC(=O)CCC/C(=C\[C@H]1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C15H24O5/c1-5-18-14(17)8-6-7-12(11(2)16)9-13-10-19-15(3,4)20-13/h9,13H,5-8,10H2,1-4H3/b12-9+/t13-/m0/s1
InChIKeyWUIQDIZUEVEVSV-SRXBQZRASA-N
MW284.35 g/mol
LogP2.39
Rot. Bonds7

About ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate

ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate (PubChem CID 10850616) has the molecular formula C15H24O5 and a molecular weight of 284.35 g/mol. Its IUPAC name is ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate.

Molecular Properties

Compound Nameethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
PubChem CID10850616
Molecular FormulaC15H24O5
Molecular Weight284.35 g/mol
Exact Mass284.16
IUPAC Nameethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
SMILESCCOC(=O)CCC/C(=C\[C@H]1COC(C)(C)O1)C(C)=O
InChIInChI=1S/C15H24O5/c1-5-18-14(17)8-6-7-12(11(2)16)9-13-10-19-15(3,4)20-13/h9,13H,5-8,10H2,1-4H3/b12-9+/t13-/m0/s1
InChIKeyWUIQDIZUEVEVSV-SRXBQZRASA-N
XLogP2.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.35
LogP ≤ 52.39
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 (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate?
The IUPAC name of ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate (CID 10850616) is ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate.
What is the SMILES notation for ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate?
The canonical SMILES for ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate is CCOC(=O)CCC/C(=C\[C@H]1COC(C)(C)O1)C(C)=O.
What is the InChIKey of ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate?
The InChIKey is WUIQDIZUEVEVSV-SRXBQZRASA-N. The full InChI is InChI=1S/C15H24O5/c1-5-18-14(17)8-6-7-12(11(2)16)9-13-10-19-15(3,4)20-13/h9,13H,5-8,10H2,1-4H3/b12-9+/t13-/m0/s1.
What are the key properties of ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate?
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate has a molecular weight of 284.35 g/mol, XLogP of 2.39, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate is sourced from PubChem (CID 10850616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).