CID 174086535

C17H19BO3 — CID 174086535

IUPAC—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(=C)C1[C@H]2C
InChIInChI=1S/C17H19BO3/c1-11-8-17(12(2)15(11)16(18)21-17)9-14(19)20-10-13-6-4-3-5-7-13/h3-7,12,15-16H,1,8-10H2,2H3/t12-,15?,16-,17-/m1/s1
InChIKeyXEKDQRIGAKUSME-KGZJSFCUSA-N
MW282.15 g/mol
LogP2.60
Rot. Bonds4

About CID 174086535

CID 174086535 (PubChem CID 174086535) has the molecular formula C17H19BO3 and a molecular weight of 282.15 g/mol.

Molecular Properties

Compound NameCID 174086535
PubChem CID174086535
Molecular FormulaC17H19BO3
Molecular Weight282.15 g/mol
Exact Mass282.14
IUPAC Name—
SMILES[B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(=C)C1[C@H]2C
InChIInChI=1S/C17H19BO3/c1-11-8-17(12(2)15(11)16(18)21-17)9-14(19)20-10-13-6-4-3-5-7-13/h3-7,12,15-16H,1,8-10H2,2H3/t12-,15?,16-,17-/m1/s1
InChIKeyXEKDQRIGAKUSME-KGZJSFCUSA-N
XLogP2.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.15
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 174086535?
The IUPAC name of CID 174086535 (CID 174086535) is not available.
What is the SMILES notation for CID 174086535?
The canonical SMILES for CID 174086535 is [B][C@@H]1O[C@@]2(CC(=O)OCc3ccccc3)CC(=C)C1[C@H]2C.
What is the InChIKey of CID 174086535?
The InChIKey is XEKDQRIGAKUSME-KGZJSFCUSA-N. The full InChI is InChI=1S/C17H19BO3/c1-11-8-17(12(2)15(11)16(18)21-17)9-14(19)20-10-13-6-4-3-5-7-13/h3-7,12,15-16H,1,8-10H2,2H3/t12-,15?,16-,17-/m1/s1.
What are the key properties of CID 174086535?
CID 174086535 has a molecular weight of 282.15 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174086535 is sourced from PubChem (CID 174086535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).