lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene

C6H14BLiO8 — CID 175319972

IUPAClithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene
SMILESC=CC.CC(=O)O.O=C(O)O.[Li+].[O-]B(O)O
InChIInChI=1S/C3H6.C2H4O2.CH2O3.BH2O3.Li/c1-3-2;1-2(3)4;2*2-1(3)4;/h3H,1H2,2H3;1H3,(H,3,4);(H2,2,3,4);2-3H;/q;;;-1;+1
InChIKeyJESIQEDMMHRDSY-UHFFFAOYSA-N
MW231.92 g/mol
LogP-4.17
Rot. Bonds

About lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene

lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene (PubChem CID 175319972) has the molecular formula C6H14BLiO8 and a molecular weight of 231.92 g/mol. Its IUPAC name is lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene.

Molecular Properties

Compound Namelithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene
PubChem CID175319972
Molecular FormulaC6H14BLiO8
Molecular Weight231.92 g/mol
Exact Mass232.09
IUPAC Namelithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene
SMILESC=CC.CC(=O)O.O=C(O)O.[Li+].[O-]B(O)O
InChIInChI=1S/C3H6.C2H4O2.CH2O3.BH2O3.Li/c1-3-2;1-2(3)4;2*2-1(3)4;/h3H,1H2,2H3;1H3,(H,3,4);(H2,2,3,4);2-3H;/q;;;-1;+1
InChIKeyJESIQEDMMHRDSY-UHFFFAOYSA-N
XLogP-4.17
TPSA158.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.92
LogP ≤ 5-4.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 87718804
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CID 174648548
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CID 90994194
acetic acid;chloroethene;ethene
CID 88762301
diazanium;prop-1-ene;diacetate
CID 159968490
dodecasodium;acetic acid;tetraborate
CID 157209922
2-methylprop-2-enoic acid;tris(prop-1-ene)
CID 160578185
acetic acid;cadmium
CID 2514
acetic acid;carbonic acid
CID 157418112
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CID 157292140
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CID 174861808

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene?
The IUPAC name of lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene (CID 175319972) is lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene.
What is the SMILES notation for lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene?
The canonical SMILES for lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene is C=CC.CC(=O)O.O=C(O)O.[Li+].[O-]B(O)O.
What is the InChIKey of lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene?
The InChIKey is JESIQEDMMHRDSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.C2H4O2.CH2O3.BH2O3.Li/c1-3-2;1-2(3)4;2*2-1(3)4;/h3H,1H2,2H3;1H3,(H,3,4);(H2,2,3,4);2-3H;/q;;;-1;+1.
What are the key properties of lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene?
lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene has a molecular weight of 231.92 g/mol, XLogP of -4.17, 0 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetic acid;carbonic acid;dihydrogen borate;prop-1-ene is sourced from PubChem (CID 175319972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).