CID 123864821

C15H19BO — CID 123864821

IUPAC—
SMILES[B]C1=CCC(OC2=CC=C(C(C)C)CC2)C=C1
InChIInChI=1S/C15H19BO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3,5-7,9,11,15H,4,8,10H2,1-2H3
InChIKeyGKODWENJSSHNQP-UHFFFAOYSA-N
MW226.13 g/mol
LogP3.64
Rot. Bonds3

About CID 123864821

CID 123864821 (PubChem CID 123864821) has the molecular formula C15H19BO and a molecular weight of 226.13 g/mol.

Molecular Properties

Compound NameCID 123864821
PubChem CID123864821
Molecular FormulaC15H19BO
Molecular Weight226.13 g/mol
Exact Mass226.15
IUPAC Name—
SMILES[B]C1=CCC(OC2=CC=C(C(C)C)CC2)C=C1
InChIInChI=1S/C15H19BO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3,5-7,9,11,15H,4,8,10H2,1-2H3
InChIKeyGKODWENJSSHNQP-UHFFFAOYSA-N
XLogP3.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.13
LogP ≤ 53.64
H-Bond Donors ≤ 50
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 123864821?
The IUPAC name of CID 123864821 (CID 123864821) is not available.
What is the SMILES notation for CID 123864821?
The canonical SMILES for CID 123864821 is [B]C1=CCC(OC2=CC=C(C(C)C)CC2)C=C1.
What is the InChIKey of CID 123864821?
The InChIKey is GKODWENJSSHNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BO/c1-11(2)12-3-7-14(8-4-12)17-15-9-5-13(16)6-10-15/h3,5-7,9,11,15H,4,8,10H2,1-2H3.
What are the key properties of CID 123864821?
CID 123864821 has a molecular weight of 226.13 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123864821 is sourced from PubChem (CID 123864821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).