1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate

C31H48O11 — CID 88981146

IUPAC1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate
SMILESC=C(C)C(=O)CCCOC(=O)CCCCCOC(=O)CCCCC(=O)OCCCCCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C31H48O11/c1-24(2)26(32)14-13-21-40-27(33)15-7-5-11-19-38-28(34)17-9-10-18-29(35)39-20-12-6-8-16-30(36)41-22-23-42-31(37)25(3)4/h1,3,5-23H2,2,4H3
InChIKeyLXNGBOOQMBSZNR-UHFFFAOYSA-N
MW596.71 g/mol
LogP4.89
Rot. Bonds26

About 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate

1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate (PubChem CID 88981146) has the molecular formula C31H48O11 and a molecular weight of 596.71 g/mol. Its IUPAC name is 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate.

Molecular Properties

Compound Name1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate
PubChem CID88981146
Molecular FormulaC31H48O11
Molecular Weight596.71 g/mol
Exact Mass596.32
IUPAC Name1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate
SMILESC=C(C)C(=O)CCCOC(=O)CCCCCOC(=O)CCCCC(=O)OCCCCCC(=O)OCCOC(=O)C(=C)C
InChIInChI=1S/C31H48O11/c1-24(2)26(32)14-13-21-40-27(33)15-7-5-11-19-38-28(34)17-9-10-18-29(35)39-20-12-6-8-16-30(36)41-22-23-42-31(37)25(3)4/h1,3,5-23H2,2,4H3
InChIKeyLXNGBOOQMBSZNR-UHFFFAOYSA-N
XLogP4.89
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate?
The IUPAC name of 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate (CID 88981146) is 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate.
What is the SMILES notation for 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate?
The canonical SMILES for 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate is C=C(C)C(=O)CCCOC(=O)CCCCCOC(=O)CCCCC(=O)OCCCCCC(=O)OCCOC(=O)C(=C)C.
What is the InChIKey of 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate?
The InChIKey is LXNGBOOQMBSZNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H48O11/c1-24(2)26(32)14-13-21-40-27(33)15-7-5-11-19-38-28(34)17-9-10-18-29(35)39-20-12-6-8-16-30(36)41-22-23-42-31(37)25(3)4/h1,3,5-23H2,2,4H3.
What are the key properties of 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate?
1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate has a molecular weight of 596.71 g/mol, XLogP of 4.89, 26 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[6-(5-methyl-4-oxohex-5-enoxy)-6-oxohexyl] 6-O-[6-[2-(2-methylprop-2-enoyloxy)ethoxy]-6-oxohexyl] hexanedioate is sourced from PubChem (CID 88981146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).