CID 172683559

C15H28NaO4 — CID 172683559

IUPAC—
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChIInChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);
InChIKeyASPWAJSSCUNEFU-UHFFFAOYSA-N
MW295.37 g/mol
LogP3.54
Rot. Bonds12

About CID 172683559

CID 172683559 (PubChem CID 172683559) has the molecular formula C15H28NaO4 and a molecular weight of 295.37 g/mol.

Molecular Properties

Compound NameCID 172683559
PubChem CID172683559
Molecular FormulaC15H28NaO4
Molecular Weight295.37 g/mol
Exact Mass295.19
IUPAC Name—
SMILESCCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na]
InChIInChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);
InChIKeyASPWAJSSCUNEFU-UHFFFAOYSA-N
XLogP3.54
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze CID 172683559 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

Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435
2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
2-[(Z)-icos-11-enoyl]oxypropanoic acid
CID 138300369
(2S)-2-(12-chlorododecanoyloxy)propanoic acid
CID 156644042
(2R,3R)-2,3-di(tetradecanoyloxy)butanedioic acid
CID 88514645
propan-2-yl undecanoate
CID 3016538
3-nonanoyloxybutan-2-yl nonanoate
CID 3050129
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
1-hydroxyethyl hexadecanoate
CID 87454687
propan-2-yl dodecanoate;titanium(2+)
CID 18314327
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of CID 172683559?
The IUPAC name of CID 172683559 (CID 172683559) is not available.
What is the SMILES notation for CID 172683559?
The canonical SMILES for CID 172683559 is CCCCCCCCCCCC(=O)OC(C)C(=O)O.[Na].
What is the InChIKey of CID 172683559?
The InChIKey is ASPWAJSSCUNEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28O4.Na/c1-3-4-5-6-7-8-9-10-11-12-14(16)19-13(2)15(17)18;/h13H,3-12H2,1-2H3,(H,17,18);.
What are the key properties of CID 172683559?
CID 172683559 has a molecular weight of 295.37 g/mol, XLogP of 3.54, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172683559 is sourced from PubChem (CID 172683559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).