lithium phenylmethyl 2-oxobutanoate

C11H11LiO3 — CID 134860183

IUPAClithium phenylmethyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H11O3.Li/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1
InChIKeyBEOBCTXBQFIZSS-UHFFFAOYSA-N
MW198.15 g/mol
LogP-1.49
Rot. Bonds4

About lithium phenylmethyl 2-oxobutanoate

lithium phenylmethyl 2-oxobutanoate (PubChem CID 134860183) has the molecular formula C11H11LiO3 and a molecular weight of 198.15 g/mol. Its IUPAC name is lithium phenylmethyl 2-oxobutanoate.

Molecular Properties

Compound Namelithium phenylmethyl 2-oxobutanoate
PubChem CID134860183
Molecular FormulaC11H11LiO3
Molecular Weight198.15 g/mol
Exact Mass198.09
IUPAC Namelithium phenylmethyl 2-oxobutanoate
SMILESCCC(=O)C(=O)OCc1[c-]cccc1.[Li+]
InChIInChI=1S/C11H11O3.Li/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1
InChIKeyBEOBCTXBQFIZSS-UHFFFAOYSA-N
XLogP-1.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.15
LogP ≤ 5-1.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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CID 59386255
ethyl 5-ethenyl-3,6-dihydro-2H-pyran-2-carboxylate
CID 59641338
Ethyl 9-ethoxy-2,7-dimethyl-8-oxonona-2,4,6-trienoate
CID 72283886
4-[(1Z)-buta-1,3-dienyl]-2,5-dihydropyran-6-one
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Cyclohexa-1,5-dien-1-ylmethyl 3-oxobutanoate
CID 89686463
Cyclohexa-1,5-dien-1-ylmethyl butanoate
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1-(2-Ethylidenepent-3-enoxy)butan-2-one
CID 123845497
[(3E,4Z)-3-ethylidene-2-oxohepta-4,6-dienyl] prop-2-enoate
CID 126714788
(5-Methyl-6-oxocyclohexa-2,4-dien-1-yl) acetate
CID 141047783
Ethyl 1-methoxycyclohexa-2,4-diene-1-carboxylate
CID 141358224
1-(Cyclohexa-1,5-dien-1-ylmethoxy)propan-2-one
CID 142482257

Frequently Asked Questions

What is the IUPAC name of lithium phenylmethyl 2-oxobutanoate?
The IUPAC name of lithium phenylmethyl 2-oxobutanoate (CID 134860183) is lithium phenylmethyl 2-oxobutanoate.
What is the SMILES notation for lithium phenylmethyl 2-oxobutanoate?
The canonical SMILES for lithium phenylmethyl 2-oxobutanoate is CCC(=O)C(=O)OCc1[c-]cccc1.[Li+].
What is the InChIKey of lithium phenylmethyl 2-oxobutanoate?
The InChIKey is BEOBCTXBQFIZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11O3.Li/c1-2-10(12)11(13)14-8-9-6-4-3-5-7-9;/h3-6H,2,8H2,1H3;/q-1;+1.
What are the key properties of lithium phenylmethyl 2-oxobutanoate?
lithium phenylmethyl 2-oxobutanoate has a molecular weight of 198.15 g/mol, XLogP of -1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for lithium phenylmethyl 2-oxobutanoate is sourced from PubChem (CID 134860183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).