CID 58482595

C8H13BO2 — CID 58482595

IUPAC—
SMILES[B]CCC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C8H13BO2/c1-6(10)8(2,3)7(11)4-5-9/h4-5H2,1-3H3
InChIKeyJLMJAEJLPIIFOR-UHFFFAOYSA-N
MW152.00 g/mol
LogP1.15
Rot. Bonds4

About CID 58482595

CID 58482595 (PubChem CID 58482595) has the molecular formula C8H13BO2 and a molecular weight of 152.00 g/mol.

Molecular Properties

Compound NameCID 58482595
PubChem CID58482595
Molecular FormulaC8H13BO2
Molecular Weight152.00 g/mol
Exact Mass152.10
IUPAC Name—
SMILES[B]CCC(=O)C(C)(C)C(C)=O
InChIInChI=1S/C8H13BO2/c1-6(10)8(2,3)7(11)4-5-9/h4-5H2,1-3H3
InChIKeyJLMJAEJLPIIFOR-UHFFFAOYSA-N
XLogP1.15
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.00
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58482595?
The IUPAC name of CID 58482595 (CID 58482595) is not available.
What is the SMILES notation for CID 58482595?
The canonical SMILES for CID 58482595 is [B]CCC(=O)C(C)(C)C(C)=O.
What is the InChIKey of CID 58482595?
The InChIKey is JLMJAEJLPIIFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO2/c1-6(10)8(2,3)7(11)4-5-9/h4-5H2,1-3H3.
What are the key properties of CID 58482595?
CID 58482595 has a molecular weight of 152.00 g/mol, XLogP of 1.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58482595 is sourced from PubChem (CID 58482595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).