CID 172796550

C12H22NaO4 — CID 172796550

IUPAC—
SMILESCCCCCCCCOC(=O)CCC(=O)O.[Na]
InChIInChI=1S/C12H22O4.Na/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);
InChIKeyQGXGSMKMRQNEAQ-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.37
Rot. Bonds10

About CID 172796550

CID 172796550 (PubChem CID 172796550) has the molecular formula C12H22NaO4 and a molecular weight of 253.29 g/mol.

Molecular Properties

Compound NameCID 172796550
PubChem CID172796550
Molecular FormulaC12H22NaO4
Molecular Weight253.29 g/mol
Exact Mass253.14
IUPAC Name—
SMILESCCCCCCCCOC(=O)CCC(=O)O.[Na]
InChIInChI=1S/C12H22O4.Na/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);
InChIKeyQGXGSMKMRQNEAQ-UHFFFAOYSA-N
XLogP2.37
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze CID 172796550 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

azane;4-decoxy-4-oxobutanoic acid
CID 174695471
calcium;4-hexadecoxy-4-oxobutanoic acid;hydride
CID 173451221
dihexadecyl butanedioate
CID 3572854
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
hexadecyl octadecanoate;bis(octadecanoic acid)
CID 175591464
octadecanoic acid;tridecyl octadecanoate
CID 88512986
dodecanoic acid;hexyl decanoate
CID 175361588
6-octacosoxy-6-oxohexanoic acid
CID 154142951
octadecakis(decanoic acid);bis(tridecyl decanoate)
CID 174050313
6-heptoxy-6-oxohexanoic acid;hexanedioic acid
CID 158770856
nonadecakis(decanoic acid);heptadecyl decanoate
CID 175591472

Frequently Asked Questions

What is the IUPAC name of CID 172796550?
The IUPAC name of CID 172796550 (CID 172796550) is not available.
What is the SMILES notation for CID 172796550?
The canonical SMILES for CID 172796550 is CCCCCCCCOC(=O)CCC(=O)O.[Na].
What is the InChIKey of CID 172796550?
The InChIKey is QGXGSMKMRQNEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4.Na/c1-2-3-4-5-6-7-10-16-12(15)9-8-11(13)14;/h2-10H2,1H3,(H,13,14);.
What are the key properties of CID 172796550?
CID 172796550 has a molecular weight of 253.29 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172796550 is sourced from PubChem (CID 172796550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).