1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate

C42H60O14 — CID 170682329

IUPAC1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate
SMILESC=C(C)C(=O)CCC(CCC(=O)C(=C)C)(COC(=O)CCCCC(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(C)C)COC(=O)C(=C)C
InChIInChI=1S/C42H60O14/c1-27(2)33(43)17-19-41(20-18-34(44)28(3)4,22-53-37(47)29(5)6)21-51-35(45)15-13-14-16-36(46)52-23-42(24-54-38(48)30(7)8,25-55-39(49)31(9)10)26-56-40(50)32(11)12/h32H,1,3,5,7,9,13-26H2,2,4,6,8,10-12H3
InChIKeyNHMSIYCJQUUHDE-UHFFFAOYSA-N
MW788.93 g/mol
LogP6.01
Rot. Bonds29

About 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate

1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate (PubChem CID 170682329) has the molecular formula C42H60O14 and a molecular weight of 788.93 g/mol. Its IUPAC name is 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate.

Molecular Properties

Compound Name1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate
PubChem CID170682329
Molecular FormulaC42H60O14
Molecular Weight788.93 g/mol
Exact Mass788.40
IUPAC Name1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate
SMILESC=C(C)C(=O)CCC(CCC(=O)C(=C)C)(COC(=O)CCCCC(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(C)C)COC(=O)C(=C)C
InChIInChI=1S/C42H60O14/c1-27(2)33(43)17-19-41(20-18-34(44)28(3)4,22-53-37(47)29(5)6)21-51-35(45)15-13-14-16-36(46)52-23-42(24-54-38(48)30(7)8,25-55-39(49)31(9)10)26-56-40(50)32(11)12/h32H,1,3,5,7,9,13-26H2,2,4,6,8,10-12H3
InChIKeyNHMSIYCJQUUHDE-UHFFFAOYSA-N
XLogP6.01
TPSA191.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds29
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.93
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate?
The IUPAC name of 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate (CID 170682329) is 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate.
What is the SMILES notation for 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate?
The canonical SMILES for 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate is C=C(C)C(=O)CCC(CCC(=O)C(=C)C)(COC(=O)CCCCC(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)COC(=O)C(C)C)COC(=O)C(=C)C.
What is the InChIKey of 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate?
The InChIKey is NHMSIYCJQUUHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H60O14/c1-27(2)33(43)17-19-41(20-18-34(44)28(3)4,22-53-37(47)29(5)6)21-51-35(45)15-13-14-16-36(46)52-23-42(24-54-38(48)30(7)8,25-55-39(49)31(9)10)26-56-40(50)32(11)12/h32H,1,3,5,7,9,13-26H2,2,4,6,8,10-12H3.
What are the key properties of 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate?
1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate has a molecular weight of 788.93 g/mol, XLogP of 6.01, 29 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-methyl-2-(4-methyl-3-oxopent-4-enyl)-2-(2-methylprop-2-enoyloxymethyl)-5-oxohept-6-enyl] 6-O-[2-(2-methylpropanoyloxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] hexanedioate is sourced from PubChem (CID 170682329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).