[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate

C43H76O6 — CID 59889892

IUPAC[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate
SMILESCC(=O)CCC/C=C\CCC[C@H](C)CCCOC(=O)CCC/C=C\CCCC(C)CCCOC(=O)CCC/C=C\CCC[C@H](C)CCCO
InChIInChI=1S/C43H76O6/c1-38(29-23-35-44)26-17-12-6-9-15-21-33-42(46)49-37-25-31-40(3)28-19-13-7-10-16-22-34-43(47)48-36-24-30-39(2)27-18-11-5-8-14-20-32-41(4)45/h5-10,38-40,44H,11-37H2,1-4H3/b8-5-,9-6-,10-7-/t38-,39-,40?/m0/s1
InChIKeyMSOHADINTXXUHP-GXFQIOLOSA-N
MW689.07 g/mol
LogP11.59
Rot. Bonds35

About [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate

[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate (PubChem CID 59889892) has the molecular formula C43H76O6 and a molecular weight of 689.07 g/mol. Its IUPAC name is [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate.

Molecular Properties

Compound Name[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate
PubChem CID59889892
Molecular FormulaC43H76O6
Molecular Weight689.07 g/mol
Exact Mass688.56
IUPAC Name[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate
SMILESCC(=O)CCC/C=C\CCC[C@H](C)CCCOC(=O)CCC/C=C\CCCC(C)CCCOC(=O)CCC/C=C\CCC[C@H](C)CCCO
InChIInChI=1S/C43H76O6/c1-38(29-23-35-44)26-17-12-6-9-15-21-33-42(46)49-37-25-31-40(3)28-19-13-7-10-16-22-34-43(47)48-36-24-30-39(2)27-18-11-5-8-14-20-32-41(4)45/h5-10,38-40,44H,11-37H2,1-4H3/b8-5-,9-6-,10-7-/t38-,39-,40?/m0/s1
InChIKeyMSOHADINTXXUHP-GXFQIOLOSA-N
XLogP11.59
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds35
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.07
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate?
The IUPAC name of [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate (CID 59889892) is [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate.
What is the SMILES notation for [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate?
The canonical SMILES for [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate is CC(=O)CCC/C=C\CCC[C@H](C)CCCOC(=O)CCC/C=C\CCCC(C)CCCOC(=O)CCC/C=C\CCC[C@H](C)CCCO.
What is the InChIKey of [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate?
The InChIKey is MSOHADINTXXUHP-GXFQIOLOSA-N. The full InChI is InChI=1S/C43H76O6/c1-38(29-23-35-44)26-17-12-6-9-15-21-33-42(46)49-37-25-31-40(3)28-19-13-7-10-16-22-34-43(47)48-36-24-30-39(2)27-18-11-5-8-14-20-32-41(4)45/h5-10,38-40,44H,11-37H2,1-4H3/b8-5-,9-6-,10-7-/t38-,39-,40?/m0/s1.
What are the key properties of [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate?
[(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate has a molecular weight of 689.07 g/mol, XLogP of 11.59, 35 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-methyl-13-[(Z,4S)-4-methyl-13-oxotetradec-8-enoxy]-13-oxotridec-8-enyl] (Z,10S)-13-hydroxy-10-methyltridec-5-enoate is sourced from PubChem (CID 59889892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).