6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate

C21H27Cl2NO10 — CID 161195004

IUPAC6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate
SMILESC=CC(=O)CCCO.C=CC(=O)CCCOC(=O)C(=O)OCCNC(=O)C=C.O=C(Cl)C(=O)Cl
InChIInChI=1S/C13H17NO6.C6H10O2.C2Cl2O2/c1-3-10(15)6-5-8-19-12(17)13(18)20-9-7-14-11(16)4-2;1-2-6(8)4-3-5-7;3-1(5)2(4)6/h3-4H,1-2,5-9H2,(H,14,16);2,7H,1,3-5H2;
InChIKeyUUFMAEVIGPCKCJ-UHFFFAOYSA-N
MW524.35 g/mol
LogP0.94
Rot. Bonds14

About 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate

6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate (PubChem CID 161195004) has the molecular formula C21H27Cl2NO10 and a molecular weight of 524.35 g/mol. Its IUPAC name is 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate.

Molecular Properties

Compound Name6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate
PubChem CID161195004
Molecular FormulaC21H27Cl2NO10
Molecular Weight524.35 g/mol
Exact Mass523.10
IUPAC Name6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate
SMILESC=CC(=O)CCCO.C=CC(=O)CCCOC(=O)C(=O)OCCNC(=O)C=C.O=C(Cl)C(=O)Cl
InChIInChI=1S/C13H17NO6.C6H10O2.C2Cl2O2/c1-3-10(15)6-5-8-19-12(17)13(18)20-9-7-14-11(16)4-2;1-2-6(8)4-3-5-7;3-1(5)2(4)6/h3-4H,1-2,5-9H2,(H,14,16);2,7H,1,3-5H2;
InChIKeyUUFMAEVIGPCKCJ-UHFFFAOYSA-N
XLogP0.94
TPSA170.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.35
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

N-(3-hydroxypropyl)prop-2-enamide
CID 87194577
2-[2-(2-methylprop-2-enoyloxy)ethyldisulfanyl]ethyl 2-methylprop-2-enoate;N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 159018116
N-[2-(2-aminoethoxy)ethyl]prop-2-enamide
CID 88553408
N-[2-(4-oxohex-5-enyldisulfanyl)ethyl]prop-2-enamide
CID 58570202
ethenyl 2-(prop-2-enoylamino)ethyl carbonate
CID 146262036
N-[3-(2-hydroxyethoxy)propyl]prop-2-enamide
CID 106305722
N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]prop-2-enamide
CID 172914434
N-(3-aminopropyl)prop-2-enamide;chloromethane
CID 126509380
2-(prop-2-enoylamino)ethyl 2,2-dimethylpropanoate
CID 167093318
2-(prop-2-enoylamino)ethyl 2-hydroxypropanoate
CID 87097476
3-(prop-2-enoylamino)propyl 2-methylpropanoate
CID 147188833
6-(prop-2-enoylamino)-N-[2-[2-[2-[6-(prop-2-enoylamino)hexanoylamino]ethoxy]ethoxy]ethyl]hexanamide
CID 166503839

Frequently Asked Questions

What is the IUPAC name of 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate?
The IUPAC name of 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate (CID 161195004) is 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate.
What is the SMILES notation for 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate?
The canonical SMILES for 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate is C=CC(=O)CCCO.C=CC(=O)CCCOC(=O)C(=O)OCCNC(=O)C=C.O=C(Cl)C(=O)Cl.
What is the InChIKey of 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate?
The InChIKey is UUFMAEVIGPCKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6.C6H10O2.C2Cl2O2/c1-3-10(15)6-5-8-19-12(17)13(18)20-9-7-14-11(16)4-2;1-2-6(8)4-3-5-7;3-1(5)2(4)6/h3-4H,1-2,5-9H2,(H,14,16);2,7H,1,3-5H2;.
What are the key properties of 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate?
6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate has a molecular weight of 524.35 g/mol, XLogP of 0.94, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxyhex-1-en-3-one;oxalyl dichloride;1-O-(4-oxohex-5-enyl) 2-O-[2-(prop-2-enoylamino)ethyl] oxalate is sourced from PubChem (CID 161195004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).