CID 88902186

C21H32BNO4 — CID 88902186

IUPAC—
SMILES[B]c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C21H32BNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3
InChIKeyRVWSPCOWAWWXEO-UHFFFAOYSA-N
MW373.30 g/mol
LogP2.21
Rot. Bonds11

About CID 88902186

CID 88902186 (PubChem CID 88902186) has the molecular formula C21H32BNO4 and a molecular weight of 373.30 g/mol.

Molecular Properties

Compound NameCID 88902186
PubChem CID88902186
Molecular FormulaC21H32BNO4
Molecular Weight373.30 g/mol
Exact Mass373.24
IUPAC Name—
SMILES[B]c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1
InChIInChI=1S/C21H32BNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3
InChIKeyRVWSPCOWAWWXEO-UHFFFAOYSA-N
XLogP2.21
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.30
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 88902186?
The IUPAC name of CID 88902186 (CID 88902186) is not available.
What is the SMILES notation for CID 88902186?
The canonical SMILES for CID 88902186 is [B]c1cccc(CCOCCC(=O)N(CC(OC)OC)C2CCCCC2)c1.
What is the InChIKey of CID 88902186?
The InChIKey is RVWSPCOWAWWXEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BNO4/c1-25-21(26-2)16-23(19-9-4-3-5-10-19)20(24)12-14-27-13-11-17-7-6-8-18(22)15-17/h6-8,15,19,21H,3-5,9-14,16H2,1-2H3.
What are the key properties of CID 88902186?
CID 88902186 has a molecular weight of 373.30 g/mol, XLogP of 2.21, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88902186 is sourced from PubChem (CID 88902186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).