CID 173442079

C21H32BF2O3 — CID 173442079

IUPAC—
SMILESCCCCCCc1ccc2c(c1)C(=O)C(C(C)=O)C(CCCC)O2.F.F.[B]
InChIInChI=1S/C21H30O3.B.2FH/c1-4-6-8-9-10-16-12-13-18-17(14-16)21(23)20(15(3)22)19(24-18)11-7-5-2;;;/h12-14,19-20H,4-11H2,1-3H3;;2*1H
InChIKeyUNPHELWCFFNZEO-UHFFFAOYSA-N
MW381.29 g/mol
LogP5.07
Rot. Bonds9

About CID 173442079

CID 173442079 (PubChem CID 173442079) has the molecular formula C21H32BF2O3 and a molecular weight of 381.29 g/mol.

Molecular Properties

Compound NameCID 173442079
PubChem CID173442079
Molecular FormulaC21H32BF2O3
Molecular Weight381.29 g/mol
Exact Mass381.24
IUPAC Name—
SMILESCCCCCCc1ccc2c(c1)C(=O)C(C(C)=O)C(CCCC)O2.F.F.[B]
InChIInChI=1S/C21H30O3.B.2FH/c1-4-6-8-9-10-16-12-13-18-17(14-16)21(23)20(15(3)22)19(24-18)11-7-5-2;;;/h12-14,19-20H,4-11H2,1-3H3;;2*1H
InChIKeyUNPHELWCFFNZEO-UHFFFAOYSA-N
XLogP5.07
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.29
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 173442079?
The IUPAC name of CID 173442079 (CID 173442079) is not available.
What is the SMILES notation for CID 173442079?
The canonical SMILES for CID 173442079 is CCCCCCc1ccc2c(c1)C(=O)C(C(C)=O)C(CCCC)O2.F.F.[B].
What is the InChIKey of CID 173442079?
The InChIKey is UNPHELWCFFNZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O3.B.2FH/c1-4-6-8-9-10-16-12-13-18-17(14-16)21(23)20(15(3)22)19(24-18)11-7-5-2;;;/h12-14,19-20H,4-11H2,1-3H3;;2*1H.
What are the key properties of CID 173442079?
CID 173442079 has a molecular weight of 381.29 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 173442079 is sourced from PubChem (CID 173442079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).