CID 88705045

C4H6NaO3 — CID 88705045

IUPAC—
SMILESCOC(=O)CC=O.[Na]
InChIInChI=1S/C4H6O3.Na/c1-7-4(6)2-3-5;/h3H,2H2,1H3;
InChIKeyRJZQTTRCRGBNPK-UHFFFAOYSA-N
MW125.08 g/mol
LogP-0.63
Rot. Bonds2

About CID 88705045

CID 88705045 (PubChem CID 88705045) has the molecular formula C4H6NaO3 and a molecular weight of 125.08 g/mol.

Molecular Properties

Compound NameCID 88705045
PubChem CID88705045
Molecular FormulaC4H6NaO3
Molecular Weight125.08 g/mol
Exact Mass125.02
IUPAC Name—
SMILESCOC(=O)CC=O.[Na]
InChIInChI=1S/C4H6O3.Na/c1-7-4(6)2-3-5;/h3H,2H2,1H3;
InChIKeyRJZQTTRCRGBNPK-UHFFFAOYSA-N
XLogP-0.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.08
LogP ≤ 5-0.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 88705045 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

(3-methoxy-3-oxopropylidene)tin
CID 88790044
methyl (Z)-5-methylhex-3-enoate
CID 117268010
methyl 4-methoxypent-3-enoate
CID 131857194
methyl (E)-6-oxohept-3-enoate
CID 58421988
3-methoxypropyl 3-oxopropanoate
CID 144975882
CID 87773794
CID 87773794
methyl 3,3-dichloropropanoate
CID 522760
formic acid;methyl propanoate
CID 161212628
methyl 3-methyl-6-oxohexanoate
CID 11194469
CID 87726616
CID 87726616
dimethyl (Z)-2-methoxypent-2-enedioate
CID 5364212
ethenyl 3-oxopropanoate
CID 57245020

Frequently Asked Questions

What is the IUPAC name of CID 88705045?
The IUPAC name of CID 88705045 (CID 88705045) is not available.
What is the SMILES notation for CID 88705045?
The canonical SMILES for CID 88705045 is COC(=O)CC=O.[Na].
What is the InChIKey of CID 88705045?
The InChIKey is RJZQTTRCRGBNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3.Na/c1-7-4(6)2-3-5;/h3H,2H2,1H3;.
What are the key properties of CID 88705045?
CID 88705045 has a molecular weight of 125.08 g/mol, XLogP of -0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88705045 is sourced from PubChem (CID 88705045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).