2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate

C40H72O16P2 — CID 138728249

IUPAC2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
SMILESCC(COC(=O)/C=C/C(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)/C=C/C(=O)OCCCCCCCCCCOP(O)O
InChIInChI=1S/C40H72O16P2/c1-33(31-52-38(44)26-23-35(41)39(3,4)53-28-20-16-12-8-10-14-18-22-30-55-58(47,48)49)51-32-34(2)56-40(5,6)36(42)24-25-37(43)50-27-19-15-11-7-9-13-17-21-29-54-57(45)46/h23-26,33-34,45-46H,7-22,27-32H2,1-6H3,(H2,47,48,49)/b25-24+,26-23+
InChIKeyJZQJFKWKNFIGRE-GDNNORCTSA-N
MW870.95 g/mol
LogP7.29
Rot. Bonds38

About 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate

2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate (PubChem CID 138728249) has the molecular formula C40H72O16P2 and a molecular weight of 870.95 g/mol. Its IUPAC name is 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate.

Molecular Properties

Compound Name2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
PubChem CID138728249
Molecular FormulaC40H72O16P2
Molecular Weight870.95 g/mol
Exact Mass870.43
IUPAC Name2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
SMILESCC(COC(=O)/C=C/C(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)/C=C/C(=O)OCCCCCCCCCCOP(O)O
InChIInChI=1S/C40H72O16P2/c1-33(31-52-38(44)26-23-35(41)39(3,4)53-28-20-16-12-8-10-14-18-22-30-55-58(47,48)49)51-32-34(2)56-40(5,6)36(42)24-25-37(43)50-27-19-15-11-7-9-13-17-21-29-54-57(45)46/h23-26,33-34,45-46H,7-22,27-32H2,1-6H3,(H2,47,48,49)/b25-24+,26-23+
InChIKeyJZQJFKWKNFIGRE-GDNNORCTSA-N
XLogP7.29
TPSA230.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500870.95
LogP ≤ 57.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The IUPAC name of 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate (CID 138728249) is 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate.
What is the SMILES notation for 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The canonical SMILES for 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate is CC(COC(=O)/C=C/C(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)/C=C/C(=O)OCCCCCCCCCCOP(O)O.
What is the InChIKey of 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The InChIKey is JZQJFKWKNFIGRE-GDNNORCTSA-N. The full InChI is InChI=1S/C40H72O16P2/c1-33(31-52-38(44)26-23-35(41)39(3,4)53-28-20-16-12-8-10-14-18-22-30-55-58(47,48)49)51-32-34(2)56-40(5,6)36(42)24-25-37(43)50-27-19-15-11-7-9-13-17-21-29-54-57(45)46/h23-26,33-34,45-46H,7-22,27-32H2,1-6H3,(H2,47,48,49)/b25-24+,26-23+.
What are the key properties of 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate has a molecular weight of 870.95 g/mol, XLogP of 7.29, 38 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-6-(10-dihydroxyphosphanyloxydecoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxypropoxy]propyl (E)-5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate is sourced from PubChem (CID 138728249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).