dilithium;1-phenylbut-3-ene-1,1-diolate

C10H10Li2O2 — CID 134892935

IUPACdilithium;1-phenylbut-3-ene-1,1-diolate
SMILESC=CCC([O-])([O-])c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C10H10O2.2Li/c1-2-8-10(11,12)9-6-4-3-5-7-9;;/h2-7H,1,8H2;;/q-2;2*+1
InChIKeyAHAJHKSSKGKVRE-UHFFFAOYSA-N
MW176.07 g/mol
LogP-5.86
Rot. Bonds3

About dilithium;1-phenylbut-3-ene-1,1-diolate

dilithium;1-phenylbut-3-ene-1,1-diolate (PubChem CID 134892935) has the molecular formula C10H10Li2O2 and a molecular weight of 176.07 g/mol. Its IUPAC name is dilithium;1-phenylbut-3-ene-1,1-diolate.

Molecular Properties

Compound Namedilithium;1-phenylbut-3-ene-1,1-diolate
PubChem CID134892935
Molecular FormulaC10H10Li2O2
Molecular Weight176.07 g/mol
Exact Mass176.10
IUPAC Namedilithium;1-phenylbut-3-ene-1,1-diolate
SMILESC=CCC([O-])([O-])c1ccccc1.[Li+].[Li+]
InChIInChI=1S/C10H10O2.2Li/c1-2-8-10(11,12)9-6-4-3-5-7-9;;/h2-7H,1,8H2;;/q-2;2*+1
InChIKeyAHAJHKSSKGKVRE-UHFFFAOYSA-N
XLogP-5.86
TPSA46.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.07
LogP ≤ 5-5.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze dilithium;1-phenylbut-3-ene-1,1-diolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-phenylhepta-1,6-diene-4-sulfonamide
CID 174876491
1-phenylbut-3-ene-1,1-diol
CID 134892936
2-(benzenesulfonyl)pent-4-en-2-ylbenzene
CID 25111406
2-phenyl-2-prop-2-enylpent-4-enenitrile
CID 10442696
2,2-diphenylpent-4-enenitrile
CID 10681154
N-ethyl-N-methyl-2-phenylpent-4-en-2-amine
CID 174778712
[(2R)-2-prop-2-enoxypent-4-en-2-yl]benzene
CID 100966368
(2S)-2-methyl-2-phenylpent-4-enal
CID 10866831
3-phenyl-3-prop-2-enylpentane-1,5-diol
CID 173032148
1-bromo-2-phenylpent-4-en-2-ol
CID 72801000
(1-methoxy-1-phenylbut-3-enyl)benzene;hydrate
CID 67237772
2-amino-2-phenylpent-4-en-1-ol
CID 10464867

Frequently Asked Questions

What is the IUPAC name of dilithium;1-phenylbut-3-ene-1,1-diolate?
The IUPAC name of dilithium;1-phenylbut-3-ene-1,1-diolate (CID 134892935) is dilithium;1-phenylbut-3-ene-1,1-diolate.
What is the SMILES notation for dilithium;1-phenylbut-3-ene-1,1-diolate?
The canonical SMILES for dilithium;1-phenylbut-3-ene-1,1-diolate is C=CCC([O-])([O-])c1ccccc1.[Li+].[Li+].
What is the InChIKey of dilithium;1-phenylbut-3-ene-1,1-diolate?
The InChIKey is AHAJHKSSKGKVRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O2.2Li/c1-2-8-10(11,12)9-6-4-3-5-7-9;;/h2-7H,1,8H2;;/q-2;2*+1.
What are the key properties of dilithium;1-phenylbut-3-ene-1,1-diolate?
dilithium;1-phenylbut-3-ene-1,1-diolate has a molecular weight of 176.07 g/mol, XLogP of -5.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;1-phenylbut-3-ene-1,1-diolate is sourced from PubChem (CID 134892935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).