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

C40H72O17P2 — CID 123758877

IUPAC2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
SMILESCC(COC(=O)C=CC(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C40H72O17P2/c1-33(31-53-38(44)26-23-35(41)39(3,4)54-28-20-16-12-8-10-14-18-22-30-56-59(48,49)50)52-32-34(2)57-40(5,6)36(42)24-25-37(43)51-27-19-15-11-7-9-13-17-21-29-55-58(45,46)47/h23-26,33-34H,7-22,27-32H2,1-6H3,(H2,45,46,47)(H2,48,49,50)
InChIKeyJBZUHYJRMDNKGW-UHFFFAOYSA-N
MW886.95 g/mol
LogP7.17
Rot. Bonds38

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

2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate (PubChem CID 123758877) has the molecular formula C40H72O17P2 and a molecular weight of 886.95 g/mol. Its IUPAC name is 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate.

Molecular Properties

Compound Name2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
PubChem CID123758877
Molecular FormulaC40H72O17P2
Molecular Weight886.95 g/mol
Exact Mass886.42
IUPAC Name2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate
SMILESCC(COC(=O)C=CC(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCCCCCCCCCCOP(=O)(O)O
InChIInChI=1S/C40H72O17P2/c1-33(31-53-38(44)26-23-35(41)39(3,4)54-28-20-16-12-8-10-14-18-22-30-56-59(48,49)50)52-32-34(2)57-40(5,6)36(42)24-25-37(43)51-27-19-15-11-7-9-13-17-21-29-55-58(45,46)47/h23-26,33-34H,7-22,27-32H2,1-6H3,(H2,45,46,47)(H2,48,49,50)
InChIKeyJBZUHYJRMDNKGW-UHFFFAOYSA-N
XLogP7.17
TPSA247.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.95
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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'}

Analyze 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[6-(2-Ethylhexoxy)-2-methyl-3,6-dioxohex-4-en-2-yl]oxy-2-phosphonooxypropyl] 5-(2-ethylhexoxy)-5-methyl-4-oxohex-2-enoate
CID 123217654
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The IUPAC name of 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate (CID 123758877) is 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate.
What is the SMILES notation for 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The canonical SMILES for 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate is CC(COC(=O)C=CC(=O)C(C)(C)OCCCCCCCCCCOP(=O)(O)O)OCC(C)OC(C)(C)C(=O)C=CC(=O)OCCCCCCCCCCOP(=O)(O)O.
What is the InChIKey of 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
The InChIKey is JBZUHYJRMDNKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H72O17P2/c1-33(31-53-38(44)26-23-35(41)39(3,4)54-28-20-16-12-8-10-14-18-22-30-56-59(48,49)50)52-32-34(2)57-40(5,6)36(42)24-25-37(43)51-27-19-15-11-7-9-13-17-21-29-55-58(45,46)47/h23-26,33-34H,7-22,27-32H2,1-6H3,(H2,45,46,47)(H2,48,49,50).
What are the key properties of 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate?
2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate has a molecular weight of 886.95 g/mol, XLogP of 7.17, 38 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-methyl-3,6-dioxo-6-(10-phosphonooxydecoxy)hex-4-en-2-yl]oxypropoxy]propyl 5-methyl-4-oxo-5-(10-phosphonooxydecoxy)hex-2-enoate is sourced from PubChem (CID 123758877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).