methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate

C18H28O7 — CID 15140121

IUPACmethyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1OOC(CCCC/C=C/C(=O)OC)O1
InChIInChI=1S/C18H28O7/c1-21-15(19)11-7-3-5-9-13-17-23-18(25-24-17)14-10-6-4-8-12-16(20)22-2/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3/b11-7+,12-8+
InChIKeyJTDYVJIYELDYAS-MKICQXMISA-N
MW356.42 g/mol
LogP3.20
Rot. Bonds12

About methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate

methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate (PubChem CID 15140121) has the molecular formula C18H28O7 and a molecular weight of 356.42 g/mol. Its IUPAC name is methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
PubChem CID15140121
Molecular FormulaC18H28O7
Molecular Weight356.42 g/mol
Exact Mass356.18
IUPAC Namemethyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate
SMILESCOC(=O)/C=C/CCCCC1OOC(CCCC/C=C/C(=O)OC)O1
InChIInChI=1S/C18H28O7/c1-21-15(19)11-7-3-5-9-13-17-23-18(25-24-17)14-10-6-4-8-12-16(20)22-2/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3/b11-7+,12-8+
InChIKeyJTDYVJIYELDYAS-MKICQXMISA-N
XLogP3.20
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate?
The IUPAC name of methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate (CID 15140121) is methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate.
What is the SMILES notation for methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate?
The canonical SMILES for methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate is COC(=O)/C=C/CCCCC1OOC(CCCC/C=C/C(=O)OC)O1.
What is the InChIKey of methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate?
The InChIKey is JTDYVJIYELDYAS-MKICQXMISA-N. The full InChI is InChI=1S/C18H28O7/c1-21-15(19)11-7-3-5-9-13-17-23-18(25-24-17)14-10-6-4-8-12-16(20)22-2/h7-8,11-12,17-18H,3-6,9-10,13-14H2,1-2H3/b11-7+,12-8+.
What are the key properties of methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate?
methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate has a molecular weight of 356.42 g/mol, XLogP of 3.20, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-7-[5-[(E)-7-methoxy-7-oxohept-5-enyl]-1,2,4-trioxolan-3-yl]hept-2-enoate is sourced from PubChem (CID 15140121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).