[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium

C42H84NO5Y- — CID 176974942

IUPAC[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium
SMILESCC(C)O.CCCCCCCCCCCCCCC(CC)OC(=O)CC[C@H]([NH-])C(=O)OC(CC)CCCCCCCCCCCCCC.[Y]
InChIInChI=1S/C39H76NO4.C3H8O.Y/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35(7-3)43-38(41)34-33-37(40)39(42)44-36(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-3(2)4;/h35-37,40H,5-34H2,1-4H3;3-4H,1-2H3;/q-1;;/t35?,36?,37-;;/m0../s1
InChIKeyFOBHXYYFKHXPOL-ADDHCPQBSA-N
MW772.04 g/mol
LogP13.40
Rot. Bonds34

About [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium

[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium (PubChem CID 176974942) has the molecular formula C42H84NO5Y- and a molecular weight of 772.04 g/mol. Its IUPAC name is [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium.

Molecular Properties

Compound Name[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium
PubChem CID176974942
Molecular FormulaC42H84NO5Y-
Molecular Weight772.04 g/mol
Exact Mass771.54
IUPAC Name[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium
SMILESCC(C)O.CCCCCCCCCCCCCCC(CC)OC(=O)CC[C@H]([NH-])C(=O)OC(CC)CCCCCCCCCCCCCC.[Y]
InChIInChI=1S/C39H76NO4.C3H8O.Y/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35(7-3)43-38(41)34-33-37(40)39(42)44-36(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-3(2)4;/h35-37,40H,5-34H2,1-4H3;3-4H,1-2H3;/q-1;;/t35?,36?,37-;;/m0../s1
InChIKeyFOBHXYYFKHXPOL-ADDHCPQBSA-N
XLogP13.40
TPSA96.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds34
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.04
LogP ≤ 513.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium with MolForge

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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
tetradecan-3-yl butanoate
CID 551228
dodecan-3-yl pentadecanoate
CID 54131907
dioctan-3-yl butanedioate
CID 22101652
ditetradecan-3-yl 2-hydroxybutanedioate
CID 142738536
[(3S)-octan-3-yl] 16-methylheptadecanoate
CID 124579030
nonan-3-yl 2-methylpropanoate
CID 141408471
diheptan-3-yl nonanedioate
CID 91752130
7-oxo-7-undecan-3-yloxyheptanoic acid
CID 164591298

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium?
The IUPAC name of [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium (CID 176974942) is [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium.
What is the SMILES notation for [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium?
The canonical SMILES for [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium is CC(C)O.CCCCCCCCCCCCCCC(CC)OC(=O)CC[C@H]([NH-])C(=O)OC(CC)CCCCCCCCCCCCCC.[Y].
What is the InChIKey of [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium?
The InChIKey is FOBHXYYFKHXPOL-ADDHCPQBSA-N. The full InChI is InChI=1S/C39H76NO4.C3H8O.Y/c1-5-9-11-13-15-17-19-21-23-25-27-29-31-35(7-3)43-38(41)34-33-37(40)39(42)44-36(8-4)32-30-28-26-24-22-20-18-16-14-12-10-6-2;1-3(2)4;/h35-37,40H,5-34H2,1-4H3;3-4H,1-2H3;/q-1;;/t35?,36?,37-;;/m0../s1.
What are the key properties of [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium?
[(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium has a molecular weight of 772.04 g/mol, XLogP of 13.40, 34 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,5-di(heptadecan-3-yloxy)-1,5-dioxopentan-2-yl]azanide;propan-2-ol;yttrium is sourced from PubChem (CID 176974942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).