bis(5-oxohept-6-enyl) oxalate

C16H22O6 — CID 142734070

IUPACbis(5-oxohept-6-enyl) oxalate
SMILESC=CC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)C=C
InChIInChI=1S/C16H22O6/c1-3-13(17)9-5-7-11-21-15(19)16(20)22-12-8-6-10-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyXFSVPPVTPAAGCA-UHFFFAOYSA-N
MW310.35 g/mol
LogP1.92
Rot. Bonds12

About bis(5-oxohept-6-enyl) oxalate

bis(5-oxohept-6-enyl) oxalate (PubChem CID 142734070) has the molecular formula C16H22O6 and a molecular weight of 310.35 g/mol. Its IUPAC name is bis(5-oxohept-6-enyl) oxalate.

Molecular Properties

Compound Namebis(5-oxohept-6-enyl) oxalate
PubChem CID142734070
Molecular FormulaC16H22O6
Molecular Weight310.35 g/mol
Exact Mass310.14
IUPAC Namebis(5-oxohept-6-enyl) oxalate
SMILESC=CC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)C=C
InChIInChI=1S/C16H22O6/c1-3-13(17)9-5-7-11-21-15(19)16(20)22-12-8-6-10-14(18)4-2/h3-4H,1-2,5-12H2
InChIKeyXFSVPPVTPAAGCA-UHFFFAOYSA-N
XLogP1.92
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-Oxo-1-(2-oxohex-5-en-3-yloxy)propan-2-yl] 6-methoxyhexanoate
CID 58035924
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one
CID 58402340
7-[2-(2-Pentoxyethoxy)ethoxy]hept-1-en-3-one
CID 58427487
2-[2-(4-Oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohept-6-enoate
CID 58427499
2,5-Dioxohexyl pent-4-enoate
CID 89281649
ethyl (2R)-2-acetyloxy-5-oxohept-6-enoate
CID 91226488
Ethyl 2-ethoxy-5-oxohept-6-enoate
CID 141070986
7-[2-[2-(5-Oxohept-6-enoxy)ethoxy]ethoxy]hept-1-en-3-one;2-prop-2-enoyloxyethyl prop-2-enoate
CID 161374025
2-(5-Oxohept-6-enoxy)ethyl 2-methylbutanoate
CID 171443242

Frequently Asked Questions

What is the IUPAC name of bis(5-oxohept-6-enyl) oxalate?
The IUPAC name of bis(5-oxohept-6-enyl) oxalate (CID 142734070) is bis(5-oxohept-6-enyl) oxalate.
What is the SMILES notation for bis(5-oxohept-6-enyl) oxalate?
The canonical SMILES for bis(5-oxohept-6-enyl) oxalate is C=CC(=O)CCCCOC(=O)C(=O)OCCCCC(=O)C=C.
What is the InChIKey of bis(5-oxohept-6-enyl) oxalate?
The InChIKey is XFSVPPVTPAAGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O6/c1-3-13(17)9-5-7-11-21-15(19)16(20)22-12-8-6-10-14(18)4-2/h3-4H,1-2,5-12H2.
What are the key properties of bis(5-oxohept-6-enyl) oxalate?
bis(5-oxohept-6-enyl) oxalate has a molecular weight of 310.35 g/mol, XLogP of 1.92, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-oxohept-6-enyl) oxalate is sourced from PubChem (CID 142734070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).