lithium trioxepane-4-carboxylate

C5H7LiO5 — CID 175798108

IUPAClithium trioxepane-4-carboxylate
SMILESO=C([O-])C1CCCOOO1.[Li+]
InChIInChI=1S/C5H8O5.Li/c6-5(7)4-2-1-3-8-10-9-4;/h4H,1-3H2,(H,6,7);/q;+1/p-1
InChIKeyXBGMNCFOHSNLTK-UHFFFAOYSA-M
MW154.05 g/mol
LogP-4.22
Rot. Bonds1

About lithium trioxepane-4-carboxylate

lithium trioxepane-4-carboxylate (PubChem CID 175798108) has the molecular formula C5H7LiO5 and a molecular weight of 154.05 g/mol. Its IUPAC name is lithium trioxepane-4-carboxylate.

Molecular Properties

Compound Namelithium trioxepane-4-carboxylate
PubChem CID175798108
Molecular FormulaC5H7LiO5
Molecular Weight154.05 g/mol
Exact Mass154.05
IUPAC Namelithium trioxepane-4-carboxylate
SMILESO=C([O-])C1CCCOOO1.[Li+]
InChIInChI=1S/C5H8O5.Li/c6-5(7)4-2-1-3-8-10-9-4;/h4H,1-3H2,(H,6,7);/q;+1/p-1
InChIKeyXBGMNCFOHSNLTK-UHFFFAOYSA-M
XLogP-4.22
TPSA67.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.05
LogP ≤ 5-4.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

trioxepane-4-carboxylic acid
CID 174899438
azanium (2R)-oxolane-2-carboxylate
CID 141340270
azane;trioxepan-4-ylcarbamic acid
CID 175313888
bis(oxolane-2-carboxylate);oxolane-2-carboxylic acid;titanium(3+);chloride
CID 157205388
2,3-dioxo-3-(trioxan-4-yl)propanal
CID 174921447
aluminum tris(oxirane-2-carboxylate)
CID 175868162
oxolane-2-carboxylic acid;silver
CID 160678639
trisodium;cyclopropanecarboxylate
CID 141381064
dioxan-3-ol
CID 11970579
trioxecane-4-carbaldehyde
CID 91802201
cyclopropyl(oxolan-2-yl)methanone
CID 65331065
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990

Frequently Asked Questions

What is the IUPAC name of lithium trioxepane-4-carboxylate?
The IUPAC name of lithium trioxepane-4-carboxylate (CID 175798108) is lithium trioxepane-4-carboxylate.
What is the SMILES notation for lithium trioxepane-4-carboxylate?
The canonical SMILES for lithium trioxepane-4-carboxylate is O=C([O-])C1CCCOOO1.[Li+].
What is the InChIKey of lithium trioxepane-4-carboxylate?
The InChIKey is XBGMNCFOHSNLTK-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H8O5.Li/c6-5(7)4-2-1-3-8-10-9-4;/h4H,1-3H2,(H,6,7);/q;+1/p-1.
What are the key properties of lithium trioxepane-4-carboxylate?
lithium trioxepane-4-carboxylate has a molecular weight of 154.05 g/mol, XLogP of -4.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium trioxepane-4-carboxylate is sourced from PubChem (CID 175798108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).