CID 59044518

C21H34O9 — CID 59044518

IUPAC—
SMILESO[CH][CH]OCC(O)COCCOCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C21H34O9/c22-6-7-28-18-20(23)19-29-15-14-26-11-10-24-8-9-25-12-13-27-16-17-30-21-4-2-1-3-5-21/h1-7,20,22-23H,8-19H2
InChIKeyLKTSPXFSPPQETC-UHFFFAOYSA-N
MW430.49 g/mol
LogP1.22
Rot. Bonds22

About CID 59044518

CID 59044518 (PubChem CID 59044518) has the molecular formula C21H34O9 and a molecular weight of 430.49 g/mol.

Molecular Properties

Compound NameCID 59044518
PubChem CID59044518
Molecular FormulaC21H34O9
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name—
SMILESO[CH][CH]OCC(O)COCCOCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C21H34O9/c22-6-7-28-18-20(23)19-29-15-14-26-11-10-24-8-9-25-12-13-27-16-17-30-21-4-2-1-3-5-21/h1-7,20,22-23H,8-19H2
InChIKeyLKTSPXFSPPQETC-UHFFFAOYSA-N
XLogP1.22
TPSA105.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze CID 59044518 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

CID 59045223
CID 59045223
1-(2-hydroxyethoxy)-3-phenoxypropan-2-ol
CID 70425205
(2R)-1-(3-phenoxypropoxy)butan-2-ol
CID 158011713
2-(2-phenoxyethoxy)ethanol
CID 7715
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
2-phenoxy-4-(2-phenoxyethoxy)butane-1,3-diol
CID 57241098
2-(2-phenoxyethoxy)ethyl formate
CID 88533287
2-(2-phenoxyethoxy)ethanol;hydrate
CID 176895463
1,5-diphenoxypentan-3-ol
CID 5314309
3-[2-(2-phenoxyethoxy)ethoxy]propan-1-amine
CID 21297450
1-methoxy-N-methyl-3-(2-phenoxyethoxy)propan-2-amine
CID 107506641
(2R)-1-fluoro-3-phenoxypropan-2-ol
CID 100942917

Frequently Asked Questions

What is the IUPAC name of CID 59044518?
The IUPAC name of CID 59044518 (CID 59044518) is not available.
What is the SMILES notation for CID 59044518?
The canonical SMILES for CID 59044518 is O[CH][CH]OCC(O)COCCOCCOCCOCCOCCOc1ccccc1.
What is the InChIKey of CID 59044518?
The InChIKey is LKTSPXFSPPQETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O9/c22-6-7-28-18-20(23)19-29-15-14-26-11-10-24-8-9-25-12-13-27-16-17-30-21-4-2-1-3-5-21/h1-7,20,22-23H,8-19H2.
What are the key properties of CID 59044518?
CID 59044518 has a molecular weight of 430.49 g/mol, XLogP of 1.22, 22 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59044518 is sourced from PubChem (CID 59044518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).