bis(4-oxohex-5-enyl) hexanedioate

C18H26O6 — CID 87123144

IUPACbis(4-oxohex-5-enyl) hexanedioate
SMILESC=CC(=O)CCCOC(=O)CCCCC(=O)OCCCC(=O)C=C
InChIInChI=1S/C18H26O6/c1-3-15(19)9-7-13-23-17(21)11-5-6-12-18(22)24-14-8-10-16(20)4-2/h3-4H,1-2,5-14H2
InChIKeyGBVMGZNSWYQTIL-UHFFFAOYSA-N
MW338.40 g/mol
LogP2.70
Rot. Bonds15

About bis(4-oxohex-5-enyl) hexanedioate

bis(4-oxohex-5-enyl) hexanedioate (PubChem CID 87123144) has the molecular formula C18H26O6 and a molecular weight of 338.40 g/mol. Its IUPAC name is bis(4-oxohex-5-enyl) hexanedioate.

Molecular Properties

Compound Namebis(4-oxohex-5-enyl) hexanedioate
PubChem CID87123144
Molecular FormulaC18H26O6
Molecular Weight338.40 g/mol
Exact Mass338.17
IUPAC Namebis(4-oxohex-5-enyl) hexanedioate
SMILESC=CC(=O)CCCOC(=O)CCCCC(=O)OCCCC(=O)C=C
InChIInChI=1S/C18H26O6/c1-3-15(19)9-7-13-23-17(21)11-5-6-12-18(22)24-14-8-10-16(20)4-2/h3-4H,1-2,5-14H2
InChIKeyGBVMGZNSWYQTIL-UHFFFAOYSA-N
XLogP2.70
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

Adipic acid, di(pent-4-enyl) ester
CID 91694431
Adipic acid, hexyl pent-4-enyl ester
CID 91713493
Ethyl 6-oxooct-7-enoate
CID 3264110
4-Oxohex-5-enyl butanoate
CID 20675033
Bis(4-oxohex-5-enyl) butanedioate
CID 53971910
2-[2-(4-Oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohept-6-enoate
CID 58427499
6-Oxo-6-(4-oxohex-5-enoxy)hexanoic acid
CID 87158228
Butyl 4-oxohex-5-enoate
CID 87865945
6-Hept-6-enoyloxyhexyl hept-6-enoate
CID 88764374
2-[2-(4-Oxohex-5-enoyloxy)ethoxy]ethyl 4-oxohex-5-enoate
CID 123749600
6-Oxo-6-(5-oxohept-6-enoxy)hexanoic acid
CID 140009634
Bis(hex-5-enyl) hexanedioate
CID 140250678

Frequently Asked Questions

What is the IUPAC name of bis(4-oxohex-5-enyl) hexanedioate?
The IUPAC name of bis(4-oxohex-5-enyl) hexanedioate (CID 87123144) is bis(4-oxohex-5-enyl) hexanedioate.
What is the SMILES notation for bis(4-oxohex-5-enyl) hexanedioate?
The canonical SMILES for bis(4-oxohex-5-enyl) hexanedioate is C=CC(=O)CCCOC(=O)CCCCC(=O)OCCCC(=O)C=C.
What is the InChIKey of bis(4-oxohex-5-enyl) hexanedioate?
The InChIKey is GBVMGZNSWYQTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O6/c1-3-15(19)9-7-13-23-17(21)11-5-6-12-18(22)24-14-8-10-16(20)4-2/h3-4H,1-2,5-14H2.
What are the key properties of bis(4-oxohex-5-enyl) hexanedioate?
bis(4-oxohex-5-enyl) hexanedioate has a molecular weight of 338.40 g/mol, XLogP of 2.70, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-oxohex-5-enyl) hexanedioate is sourced from PubChem (CID 87123144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).