2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate

C21H28O10 — CID 158781168

IUPAC2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate
SMILESC=C(C)C(=O)CCCOC(=O)C(=O)OCCCOC(=O)C(=O)OCCCC(=O)C(=C)C
InChIInChI=1S/C21H28O10/c1-14(2)16(22)8-5-10-28-18(24)20(26)30-12-7-13-31-21(27)19(25)29-11-6-9-17(23)15(3)4/h1,3,5-13H2,2,4H3
InChIKeyXQMVYVLUAMVDOR-UHFFFAOYSA-N
MW440.45 g/mol
LogP1.40
Rot. Bonds14

About 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate

2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate (PubChem CID 158781168) has the molecular formula C21H28O10 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate.

Molecular Properties

Compound Name2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate
PubChem CID158781168
Molecular FormulaC21H28O10
Molecular Weight440.45 g/mol
Exact Mass440.17
IUPAC Name2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate
SMILESC=C(C)C(=O)CCCOC(=O)C(=O)OCCCOC(=O)C(=O)OCCCC(=O)C(=C)C
InChIInChI=1S/C21H28O10/c1-14(2)16(22)8-5-10-28-18(24)20(26)30-12-7-13-31-21(27)19(25)29-11-6-9-17(23)15(3)4/h1,3,5-13H2,2,4H3
InChIKeyXQMVYVLUAMVDOR-UHFFFAOYSA-N
XLogP1.40
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[2-(Butoxymethyl)-5-methyl-4-oxohex-5-enyl] 2-oxopropanoate
CID 20588101
[1-[3-Methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl] 2-methylidene-4-oxopentanoate
CID 59648744
[6-[1-[3-Methoxy-2,2-bis(methoxymethyl)propoxy]-1-oxopropan-2-yl]oxy-6-oxohexyl] 2-methylidene-4-oxopentanoate
CID 59648746
2-O-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl] 1-O-[6-methyl-1-(2-methylprop-2-enoyloxy)-5-oxohept-6-en-2-yl] oxalate
CID 122578814
[4-[2-(2,4-Dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-4-methyl-3-oxohexan-2-yl] 2-[2-(2,4-dimethyl-3-oxopent-4-en-2-yl)oxyethoxy]-2-methylpropanoate
CID 123732249

Frequently Asked Questions

What is the IUPAC name of 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate?
The IUPAC name of 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate (CID 158781168) is 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate.
What is the SMILES notation for 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate?
The canonical SMILES for 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate is C=C(C)C(=O)CCCOC(=O)C(=O)OCCCOC(=O)C(=O)OCCCC(=O)C(=C)C.
What is the InChIKey of 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate?
The InChIKey is XQMVYVLUAMVDOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28O10/c1-14(2)16(22)8-5-10-28-18(24)20(26)30-12-7-13-31-21(27)19(25)29-11-6-9-17(23)15(3)4/h1,3,5-13H2,2,4H3.
What are the key properties of 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate?
2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate has a molecular weight of 440.45 g/mol, XLogP of 1.40, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[3-[2-(5-methyl-4-oxohex-5-enoxy)-2-oxoacetyl]oxypropyl] 1-O-(5-methyl-4-oxohex-5-enyl) oxalate is sourced from PubChem (CID 158781168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).