CID 162460299

C29H52BO5P — CID 162460299

IUPAC—
SMILES[B]CCOCP(=O)(OCCOCCCCCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C29H52BO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-32-25-26-34-36(31,28-33-24-22-30)35-27-29-20-17-16-18-21-29/h16-18,20-21H,2-15,19,22-28H2,1H3
InChIKeyJDRRIDXNMQPYSG-UHFFFAOYSA-N
MW522.52 g/mol
LogP8.86
Rot. Bonds27

About CID 162460299

CID 162460299 (PubChem CID 162460299) has the molecular formula C29H52BO5P and a molecular weight of 522.52 g/mol.

Molecular Properties

Compound NameCID 162460299
PubChem CID162460299
Molecular FormulaC29H52BO5P
Molecular Weight522.52 g/mol
Exact Mass522.36
IUPAC Name—
SMILES[B]CCOCP(=O)(OCCOCCCCCCCCCCCCCCCCC)OCc1ccccc1
InChIInChI=1S/C29H52BO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-32-25-26-34-36(31,28-33-24-22-30)35-27-29-20-17-16-18-21-29/h16-18,20-21H,2-15,19,22-28H2,1H3
InChIKeyJDRRIDXNMQPYSG-UHFFFAOYSA-N
XLogP8.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.52
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 162460299?
The IUPAC name of CID 162460299 (CID 162460299) is not available.
What is the SMILES notation for CID 162460299?
The canonical SMILES for CID 162460299 is [B]CCOCP(=O)(OCCOCCCCCCCCCCCCCCCCC)OCc1ccccc1.
What is the InChIKey of CID 162460299?
The InChIKey is JDRRIDXNMQPYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52BO5P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-23-32-25-26-34-36(31,28-33-24-22-30)35-27-29-20-17-16-18-21-29/h16-18,20-21H,2-15,19,22-28H2,1H3.
What are the key properties of CID 162460299?
CID 162460299 has a molecular weight of 522.52 g/mol, XLogP of 8.86, 27 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162460299 is sourced from PubChem (CID 162460299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).