methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate

C13H20O5 — CID 11658918

IUPACmethyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-13(2)17-9-11(18-13)6-4-5-10(14)7-8-12(15)16-3/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-/m1/s1
InChIKeyLUOGJVMGEDXRTD-SGUJLRQBSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds6

About methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate

methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate (PubChem CID 11658918) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
PubChem CID11658918
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
SMILESCOC(=O)CCC(=O)/C=C/C[C@@H]1COC(C)(C)O1
InChIInChI=1S/C13H20O5/c1-13(2)17-9-11(18-13)6-4-5-10(14)7-8-12(15)16-3/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-/m1/s1
InChIKeyLUOGJVMGEDXRTD-SGUJLRQBSA-N
XLogP1.61
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
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 methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate?
The IUPAC name of methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate (CID 11658918) is methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate.
What is the SMILES notation for methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate?
The canonical SMILES for methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate is COC(=O)CCC(=O)/C=C/C[C@@H]1COC(C)(C)O1.
What is the InChIKey of methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate?
The InChIKey is LUOGJVMGEDXRTD-SGUJLRQBSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-9-11(18-13)6-4-5-10(14)7-8-12(15)16-3/h4-5,11H,6-9H2,1-3H3/b5-4+/t11-/m1/s1.
What are the key properties of methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate?
methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate is sourced from PubChem (CID 11658918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).