1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate

C41H74O9 — CID 170657136

IUPAC1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
SMILESCCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(=O)COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC
InChIInChI=1S/C41H74O9/c1-5-9-11-13-15-21-27-36(7-3)49-40(45)31-25-19-17-23-29-38(43)47-33-35(42)34-48-39(44)30-24-18-20-26-32-41(46)50-37(8-4)28-22-16-14-12-10-6-2/h36-37H,5-34H2,1-4H3/t36-,37-/m0/s1
InChIKeyPVGUCFBVEMFHSS-BCRBLDSWSA-N
MW711.03 g/mol
LogP10.47
Rot. Bonds36

About 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate

1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate (PubChem CID 170657136) has the molecular formula C41H74O9 and a molecular weight of 711.03 g/mol. Its IUPAC name is 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate.

Molecular Properties

Compound Name1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
PubChem CID170657136
Molecular FormulaC41H74O9
Molecular Weight711.03 g/mol
Exact Mass710.53
IUPAC Name1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate
SMILESCCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(=O)COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC
InChIInChI=1S/C41H74O9/c1-5-9-11-13-15-21-27-36(7-3)49-40(45)31-25-19-17-23-29-38(43)47-33-35(42)34-48-39(44)30-24-18-20-26-32-41(46)50-37(8-4)28-22-16-14-12-10-6-2/h36-37H,5-34H2,1-4H3/t36-,37-/m0/s1
InChIKeyPVGUCFBVEMFHSS-BCRBLDSWSA-N
XLogP10.47
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds36
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.03
LogP ≤ 510.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

octan-3-yl octanoate
CID 22035452
tetradecan-3-yl heptanoate
CID 146681550
octan-3-yl tetracosanoate
CID 87222171
undecan-3-yl nonanoate
CID 140749833
dodecan-3-yl pentadecanoate
CID 54131907
diheptan-3-yl nonanedioate
CID 91752130
6-O-heptan-3-yl 1-O-pentadecyl hexanedioate
CID 91714184
12-heptadecanoyloxytetradecanoic acid
CID 133049066
6-nonan-3-yloxy-6-oxohexanoic acid
CID 88691174
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
15-octadecanoyloxyheptadecanoic acid
CID 133049342

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The IUPAC name of 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate (CID 170657136) is 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate.
What is the SMILES notation for 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The canonical SMILES for 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate is CCCCCCCC[C@H](CC)OC(=O)CCCCCCC(=O)OCC(=O)COC(=O)CCCCCCC(=O)O[C@@H](CC)CCCCCCCC.
What is the InChIKey of 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
The InChIKey is PVGUCFBVEMFHSS-BCRBLDSWSA-N. The full InChI is InChI=1S/C41H74O9/c1-5-9-11-13-15-21-27-36(7-3)49-40(45)31-25-19-17-23-29-38(43)47-33-35(42)34-48-39(44)30-24-18-20-26-32-41(46)50-37(8-4)28-22-16-14-12-10-6-2/h36-37H,5-34H2,1-4H3/t36-,37-/m0/s1.
What are the key properties of 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate?
1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate has a molecular weight of 711.03 g/mol, XLogP of 10.47, 36 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-oxo-3-[8-oxo-8-[(3S)-undecan-3-yl]oxyoctanoyl]oxypropyl] 8-O-[(3S)-undecan-3-yl] octanedioate is sourced from PubChem (CID 170657136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).