methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate

C13H20O5 — CID 59316188

IUPACmethyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1OC(C)(C)OC1=O
InChIInChI=1S/C13H20O5/c1-13(2)17-10(12(15)18-13)8-6-4-5-7-9-11(14)16-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+
InChIKeyOBPHODDDZTUOMY-VQHVLOKHSA-N
MW256.30 g/mol
LogP1.95
Rot. Bonds6

About methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate

methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate (PubChem CID 59316188) has the molecular formula C13H20O5 and a molecular weight of 256.30 g/mol. Its IUPAC name is methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
PubChem CID59316188
Molecular FormulaC13H20O5
Molecular Weight256.30 g/mol
Exact Mass256.13
IUPAC Namemethyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1OC(C)(C)OC1=O
InChIInChI=1S/C13H20O5/c1-13(2)17-10(12(15)18-13)8-6-4-5-7-9-11(14)16-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+
InChIKeyOBPHODDDZTUOMY-VQHVLOKHSA-N
XLogP1.95
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 ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate?
The IUPAC name of methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate (CID 59316188) is methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate.
What is the SMILES notation for methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate?
The canonical SMILES for methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate is COC(=O)/C=C/CCCCC1OC(C)(C)OC1=O.
What is the InChIKey of methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate?
The InChIKey is OBPHODDDZTUOMY-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H20O5/c1-13(2)17-10(12(15)18-13)8-6-4-5-7-9-11(14)16-3/h7,9-10H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate?
methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate has a molecular weight of 256.30 g/mol, XLogP of 1.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-(2,2-dimethyl-5-oxo-1,3-dioxolan-4-yl)hept-2-enoate is sourced from PubChem (CID 59316188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).