CID 59045223

C21H34O8 — CID 59045223

IUPAC—
SMILESO[CH][CH]OCCCOCCOCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C21H34O8/c22-7-10-23-8-4-9-24-11-12-25-13-14-26-15-16-27-17-18-28-19-20-29-21-5-2-1-3-6-21/h1-3,5-7,10,22H,4,8-9,11-20H2
InChIKeyZKWCFKZTYPJPJU-UHFFFAOYSA-N
MW414.50 g/mol
LogP2.25
Rot. Bonds22

About CID 59045223

CID 59045223 (PubChem CID 59045223) has the molecular formula C21H34O8 and a molecular weight of 414.50 g/mol.

Molecular Properties

Compound NameCID 59045223
PubChem CID59045223
Molecular FormulaC21H34O8
Molecular Weight414.50 g/mol
Exact Mass414.23
IUPAC Name—
SMILESO[CH][CH]OCCCOCCOCCOCCOCCOCCOc1ccccc1
InChIInChI=1S/C21H34O8/c22-7-10-23-8-4-9-24-11-12-25-13-14-26-15-16-27-17-18-28-19-20-29-21-5-2-1-3-6-21/h1-3,5-7,10,22H,4,8-9,11-20H2
InChIKeyZKWCFKZTYPJPJU-UHFFFAOYSA-N
XLogP2.25
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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CID 43348433
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Frequently Asked Questions

What is the IUPAC name of CID 59045223?
The IUPAC name of CID 59045223 (CID 59045223) is not available.
What is the SMILES notation for CID 59045223?
The canonical SMILES for CID 59045223 is O[CH][CH]OCCCOCCOCCOCCOCCOCCOc1ccccc1.
What is the InChIKey of CID 59045223?
The InChIKey is ZKWCFKZTYPJPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34O8/c22-7-10-23-8-4-9-24-11-12-25-13-14-26-15-16-27-17-18-28-19-20-29-21-5-2-1-3-6-21/h1-3,5-7,10,22H,4,8-9,11-20H2.
What are the key properties of CID 59045223?
CID 59045223 has a molecular weight of 414.50 g/mol, XLogP of 2.25, 22 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59045223 is sourced from PubChem (CID 59045223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).