CID 89128615

C8H13BO — CID 89128615

IUPAC—
SMILES[B]C(O)C1C=C[C@H](C)CC1
InChIInChI=1S/C8H13BO/c1-6-2-4-7(5-3-6)8(9)10/h2,4,6-8,10H,3,5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyJRXWJPPDXZEPML-KKMMWDRVSA-N
MW136.00 g/mol
LogP1.08
Rot. Bonds1

About CID 89128615

CID 89128615 (PubChem CID 89128615) has the molecular formula C8H13BO and a molecular weight of 136.00 g/mol.

Molecular Properties

Compound NameCID 89128615
PubChem CID89128615
Molecular FormulaC8H13BO
Molecular Weight136.00 g/mol
Exact Mass136.11
IUPAC Name—
SMILES[B]C(O)C1C=C[C@H](C)CC1
InChIInChI=1S/C8H13BO/c1-6-2-4-7(5-3-6)8(9)10/h2,4,6-8,10H,3,5H2,1H3/t6-,7?,8?/m0/s1
InChIKeyJRXWJPPDXZEPML-KKMMWDRVSA-N
XLogP1.08
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.00
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 89128615?
The IUPAC name of CID 89128615 (CID 89128615) is not available.
What is the SMILES notation for CID 89128615?
The canonical SMILES for CID 89128615 is [B]C(O)C1C=C[C@H](C)CC1.
What is the InChIKey of CID 89128615?
The InChIKey is JRXWJPPDXZEPML-KKMMWDRVSA-N. The full InChI is InChI=1S/C8H13BO/c1-6-2-4-7(5-3-6)8(9)10/h2,4,6-8,10H,3,5H2,1H3/t6-,7?,8?/m0/s1.
What are the key properties of CID 89128615?
CID 89128615 has a molecular weight of 136.00 g/mol, XLogP of 1.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89128615 is sourced from PubChem (CID 89128615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).