CID 69196430

C13H13ClLiO4 — CID 69196430

IUPAC—
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(Cl)cc1.[Li]
InChIInChI=1S/C13H13ClO4.Li/c1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;/h4-8H,3H2,1-2H3;
InChIKeyPJMIAYRFPJCCFT-UHFFFAOYSA-N
MW275.64 g/mol
LogP1.91
Rot. Bonds5

About CID 69196430

CID 69196430 (PubChem CID 69196430) has the molecular formula C13H13ClLiO4 and a molecular weight of 275.64 g/mol.

Molecular Properties

Compound NameCID 69196430
PubChem CID69196430
Molecular FormulaC13H13ClLiO4
Molecular Weight275.64 g/mol
Exact Mass275.07
IUPAC Name—
SMILESCCOC(=O)C(=O)C(C)C(=O)c1ccc(Cl)cc1.[Li]
InChIInChI=1S/C13H13ClO4.Li/c1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;/h4-8H,3H2,1-2H3;
InChIKeyPJMIAYRFPJCCFT-UHFFFAOYSA-N
XLogP1.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.64
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

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ethyl (3S)-3-methyl-2,4-dioxo-4-[4-(trifluoromethyl)phenyl]butanoate
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ethyl 4-(4-butan-2-yloxyphenyl)-3-methyl-2,4-dioxobutanoate
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ethyl 3-methyl-4-[4-(3-methylbutoxy)phenyl]-2,4-dioxobutanoate
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4-(4-Chlorophenyl)-2-hydroxy-4-oxo-but-2-enoic acid ethyl ester lithium salt
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ethyl (2E)-4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
CID 10600492
ethyl 4-(4-bromophenyl)-2-[(2,4-dichlorophenyl)hydrazinylidene]-3-methyl-4-oxobutanoate
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ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
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Frequently Asked Questions

What is the IUPAC name of CID 69196430?
The IUPAC name of CID 69196430 (CID 69196430) is not available.
What is the SMILES notation for CID 69196430?
The canonical SMILES for CID 69196430 is CCOC(=O)C(=O)C(C)C(=O)c1ccc(Cl)cc1.[Li].
What is the InChIKey of CID 69196430?
The InChIKey is PJMIAYRFPJCCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO4.Li/c1-3-18-13(17)12(16)8(2)11(15)9-4-6-10(14)7-5-9;/h4-8H,3H2,1-2H3;.
What are the key properties of CID 69196430?
CID 69196430 has a molecular weight of 275.64 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 69196430 is sourced from PubChem (CID 69196430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).