lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane

C32H59LiO4 — CID 134885266

IUPAClithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
SMILES[C-]#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC.[Li+]
InChIInChI=1S/C32H59O4.Li/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2;/h30-32H,4,6-29H2,1,3H3;/q-1;+1/t30-,31-,32?;/m1./s1
InChIKeyJRTHDTFGADWQIG-LZRVKRKISA-N
MW514.76 g/mol
LogP6.30
Rot. Bonds26

About lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane

lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane (PubChem CID 134885266) has the molecular formula C32H59LiO4 and a molecular weight of 514.76 g/mol. Its IUPAC name is lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane.

Molecular Properties

Compound Namelithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
PubChem CID134885266
Molecular FormulaC32H59LiO4
Molecular Weight514.76 g/mol
Exact Mass514.46
IUPAC Namelithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane
SMILES[C-]#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC.[Li+]
InChIInChI=1S/C32H59O4.Li/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2;/h30-32H,4,6-29H2,1,3H3;/q-1;+1/t30-,31-,32?;/m1./s1
InChIKeyJRTHDTFGADWQIG-LZRVKRKISA-N
XLogP6.30
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.76
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2H-Pyran, tetrahydro-2-(9-tetradecyn-1-yloxy)-
CID 89211
2H-Pyran, tetrahydro-2-(11-tetradecyn-1-yloxy)-
CID 116741
Npc98736
CID 543312
Tetrahydro-2-(12-pentadecynyloxy)-2H-pyran
CID 41961
Tetrahydropyranyloxypentadec-10-yne
CID 11174315
2-(7-Hexadecynyloxy)-tetrahydropyran
CID 85775336
2H-Pyran, 2-(11,13-hexadecadiyn-1-yloxy)tetrahydro-
CID 3085575
2H-Pyran, tetrahydro-2-(12-tetradecynyloxy)-
CID 558904
1-Tetrahydropyranyloxy-9-octadecyne
CID 11024558
2-Heptadec-13-ynoxyoxane
CID 11099777
2-[(Hexadec-11-yn-1-yl)oxy]oxane
CID 12603501
(2R,3R,6R)-2-dodecyl-3-(methoxymethoxy)-6-[(1R)-1-(methoxymethoxy)but-3-ynyl]oxane
CID 24808907

Frequently Asked Questions

What is the IUPAC name of lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The IUPAC name of lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane (CID 134885266) is lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane.
What is the SMILES notation for lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The canonical SMILES for lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane is [C-]#CCCCCCCC[C@@H](OC1CCCCO1)[C@@H](CCCCCCCCCCCCCC)OCOC.[Li+].
What is the InChIKey of lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
The InChIKey is JRTHDTFGADWQIG-LZRVKRKISA-N. The full InChI is InChI=1S/C32H59O4.Li/c1-4-6-8-10-12-13-14-15-16-18-19-21-25-30(35-29-33-3)31(36-32-27-23-24-28-34-32)26-22-20-17-11-9-7-5-2;/h30-32H,4,6-29H2,1,3H3;/q-1;+1/t30-,31-,32?;/m1./s1.
What are the key properties of lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane?
lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane has a molecular weight of 514.76 g/mol, XLogP of 6.30, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium 2-[(10R,11R)-11-(methoxymethoxy)pentacos-1-yn-10-yl]oxyoxane is sourced from PubChem (CID 134885266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).