CID 87878530

C10H16NaO4 — CID 87878530

IUPAC—
SMILESCC(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Na]
InChIInChI=1S/C10H16O4.Na/c1-6(2)8(12)14-9(13)7(11)10(3,4)5;/h6H,1-5H3;
InChIKeySWJNERLXZTXGPJ-UHFFFAOYSA-N
MW223.22 g/mol
LogP0.95
Rot. Bonds2

About CID 87878530

CID 87878530 (PubChem CID 87878530) has the molecular formula C10H16NaO4 and a molecular weight of 223.22 g/mol.

Molecular Properties

Compound NameCID 87878530
PubChem CID87878530
Molecular FormulaC10H16NaO4
Molecular Weight223.22 g/mol
Exact Mass223.09
IUPAC Name—
SMILESCC(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Na]
InChIInChI=1S/C10H16O4.Na/c1-6(2)8(12)14-9(13)7(11)10(3,4)5;/h6H,1-5H3;
InChIKeySWJNERLXZTXGPJ-UHFFFAOYSA-N
XLogP0.95
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.22
LogP ≤ 50.95
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

2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate;propan-2-ol;titanium
CID 87613447
calcium;bis(2,2-dimethylpropanoyl 3,3-dimethyl-2-oxobutanoate);hydride
CID 173290664
CID 173197860
CID 173197860
[(2R)-1-(2,2-dimethylpropanoyloxy)-1-oxopropan-2-yl] 2,2-dimethylpropanoate
CID 59581101
[3-methyl-2-(2-methylpropanoyloxy)butan-2-yl] 2-methylpropanoate
CID 19901577
(4E)-4-methoxyimino-2,2,5-trimethylhexan-3-one
CID 156683675
5-aminooxy-2,2-dimethylhexan-3-one
CID 22479459
formyl 3,3-dimethyl-2-oxobutanoate
CID 54287914
tert-butyl 2-methylpropaneperoxoate
CID 160633746
[1-(4,4-dimethyl-3-oxopentan-2-yl)oxy-1-oxopropan-2-yl] 2-methylpropanoate
CID 126705693
[(2,2,5,8,8-pentamethyl-3,7-dioxononan-5-yl)amino] 2-methylpropanoate
CID 11012860
2-chloropropanoyl 2,2-dimethylpropanoate
CID 87115965

Frequently Asked Questions

What is the IUPAC name of CID 87878530?
The IUPAC name of CID 87878530 (CID 87878530) is not available.
What is the SMILES notation for CID 87878530?
The canonical SMILES for CID 87878530 is CC(C)C(=O)OC(=O)C(=O)C(C)(C)C.[Na].
What is the InChIKey of CID 87878530?
The InChIKey is SWJNERLXZTXGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O4.Na/c1-6(2)8(12)14-9(13)7(11)10(3,4)5;/h6H,1-5H3;.
What are the key properties of CID 87878530?
CID 87878530 has a molecular weight of 223.22 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87878530 is sourced from PubChem (CID 87878530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).