[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate

C41H56O16 — CID 58021533

IUPAC[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C41H56O16/c1-7-32(42)21-22-40(27-53-35(45)10-4,28-56-38(48)19-15-13-17-23-51-33(43)8-2)25-50-26-41(29-54-36(46)11-5,30-55-37(47)12-6)31-57-39(49)20-16-14-18-24-52-34(44)9-3/h7-12H,1-6,13-31H2
InChIKeyYAMSMDHXNAOUET-UHFFFAOYSA-N
MW804.88 g/mol
LogP4.36
Rot. Bonds35

About [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate

[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate (PubChem CID 58021533) has the molecular formula C41H56O16 and a molecular weight of 804.88 g/mol. Its IUPAC name is [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate.

Molecular Properties

Compound Name[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate
PubChem CID58021533
Molecular FormulaC41H56O16
Molecular Weight804.88 g/mol
Exact Mass804.36
IUPAC Name[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate
SMILESC=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C
InChIInChI=1S/C41H56O16/c1-7-32(42)21-22-40(27-53-35(45)10-4,28-56-38(48)19-15-13-17-23-51-33(43)8-2)25-50-26-41(29-54-36(46)11-5,30-55-37(47)12-6)31-57-39(49)20-16-14-18-24-52-34(44)9-3/h7-12H,1-6,13-31H2
InChIKeyYAMSMDHXNAOUET-UHFFFAOYSA-N
XLogP4.36
TPSA210.40 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds35
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500804.88
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate?
The IUPAC name of [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate (CID 58021533) is [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate.
What is the SMILES notation for [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate?
The canonical SMILES for [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate is C=CC(=O)CCC(COCC(COC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C)(COC(=O)C=C)COC(=O)CCCCCOC(=O)C=C.
What is the InChIKey of [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate?
The InChIKey is YAMSMDHXNAOUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H56O16/c1-7-32(42)21-22-40(27-53-35(45)10-4,28-56-38(48)19-15-13-17-23-51-33(43)8-2)25-50-26-41(29-54-36(46)11-5,30-55-37(47)12-6)31-57-39(49)20-16-14-18-24-52-34(44)9-3/h7-12H,1-6,13-31H2.
What are the key properties of [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate?
[5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate has a molecular weight of 804.88 g/mol, XLogP of 4.36, 35 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [5-oxo-2-(prop-2-enoyloxymethyl)-2-[[3-prop-2-enoyloxy-2-(6-prop-2-enoyloxyhexanoyloxymethyl)-2-(prop-2-enoyloxymethyl)propoxy]methyl]hept-6-enyl] 6-prop-2-enoyloxyhexanoate is sourced from PubChem (CID 58021533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).