CID 172758325

C9H14NaO4 — CID 172758325

IUPAC—
SMILESCC(=O)C(C(C)=O)C(=O)OC(C)C.[Na]
InChIInChI=1S/C9H14O4.Na/c1-5(2)13-9(12)8(6(3)10)7(4)11;/h5,8H,1-4H3;
InChIKeyLIIDHKPISGYOMA-UHFFFAOYSA-N
MW209.20 g/mol
LogP0.35
Rot. Bonds4

About CID 172758325

CID 172758325 (PubChem CID 172758325) has the molecular formula C9H14NaO4 and a molecular weight of 209.20 g/mol.

Molecular Properties

Compound NameCID 172758325
PubChem CID172758325
Molecular FormulaC9H14NaO4
Molecular Weight209.20 g/mol
Exact Mass209.08
IUPAC Name—
SMILESCC(=O)C(C(C)=O)C(=O)OC(C)C.[Na]
InChIInChI=1S/C9H14O4.Na/c1-5(2)13-9(12)8(6(3)10)7(4)11;/h5,8H,1-4H3;
InChIKeyLIIDHKPISGYOMA-UHFFFAOYSA-N
XLogP0.35
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 172758325 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

propan-2-yl 2,3-dimethyl-4-oxopentanoate
CID 142729919
propan-2-yl (2S)-2-aminopropanoate
CID 13089460
dipropan-2-yl 2-aminopropanedioate
CID 141226348
propan-2-yl 2-aminopropanoate
CID 11804791
alumane;propan-2-yl 3-oxo-2-propan-2-yloxybutanoate
CID 174502604
1,2-dihydroxyethyl 2-acetyl-3-oxobutanoate
CID 175860868
2-methylpropyl dipropan-2-yl methanetricarboxylate
CID 14383844
5-oxo-4-propan-2-yloxycarbonylhexanoic acid
CID 156704786
propan-2-yl acetate;hydrochloride
CID 87336432
propan-2-yl (2R)-2-acetamidopropanoate
CID 165357542
acetyl 2-acetyl-3-oxobutanoate;yttrium
CID 174647881
propan-2-yl (2R)-3-amino-2-methylbutanoate
CID 154999103

Frequently Asked Questions

What is the IUPAC name of CID 172758325?
The IUPAC name of CID 172758325 (CID 172758325) is not available.
What is the SMILES notation for CID 172758325?
The canonical SMILES for CID 172758325 is CC(=O)C(C(C)=O)C(=O)OC(C)C.[Na].
What is the InChIKey of CID 172758325?
The InChIKey is LIIDHKPISGYOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4.Na/c1-5(2)13-9(12)8(6(3)10)7(4)11;/h5,8H,1-4H3;.
What are the key properties of CID 172758325?
CID 172758325 has a molecular weight of 209.20 g/mol, XLogP of 0.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172758325 is sourced from PubChem (CID 172758325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).