CID 172597432

C19H21BO — CID 172597432

IUPAC—
SMILES[B]C1(O)C(/C=C\CC)=C(C=C)c2c1ccc(C)c2/C=C\C
InChIInChI=1S/C19H21BO/c1-5-8-10-16-14(7-3)18-15(9-6-2)13(4)11-12-17(18)19(16,20)21/h6-12,21H,3,5H2,1-2,4H3/b9-6-,10-8-
InChIKeyZQMUUDXDEKHSCJ-PTKGMRGESA-N
MW276.19 g/mol
LogP4.26
Rot. Bonds4

About CID 172597432

CID 172597432 (PubChem CID 172597432) has the molecular formula C19H21BO and a molecular weight of 276.19 g/mol.

Molecular Properties

Compound NameCID 172597432
PubChem CID172597432
Molecular FormulaC19H21BO
Molecular Weight276.19 g/mol
Exact Mass276.17
IUPAC Name—
SMILES[B]C1(O)C(/C=C\CC)=C(C=C)c2c1ccc(C)c2/C=C\C
InChIInChI=1S/C19H21BO/c1-5-8-10-16-14(7-3)18-15(9-6-2)13(4)11-12-17(18)19(16,20)21/h6-12,21H,3,5H2,1-2,4H3/b9-6-,10-8-
InChIKeyZQMUUDXDEKHSCJ-PTKGMRGESA-N
XLogP4.26
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.19
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 172597432?
The IUPAC name of CID 172597432 (CID 172597432) is not available.
What is the SMILES notation for CID 172597432?
The canonical SMILES for CID 172597432 is [B]C1(O)C(/C=C\CC)=C(C=C)c2c1ccc(C)c2/C=C\C.
What is the InChIKey of CID 172597432?
The InChIKey is ZQMUUDXDEKHSCJ-PTKGMRGESA-N. The full InChI is InChI=1S/C19H21BO/c1-5-8-10-16-14(7-3)18-15(9-6-2)13(4)11-12-17(18)19(16,20)21/h6-12,21H,3,5H2,1-2,4H3/b9-6-,10-8-.
What are the key properties of CID 172597432?
CID 172597432 has a molecular weight of 276.19 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172597432 is sourced from PubChem (CID 172597432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).