CID 57448242

C6H14BO2 — CID 57448242

IUPAC—
SMILESC[B]C(O)CCCCO
InChIInChI=1S/C6H14BO2/c1-7-6(9)4-2-3-5-8/h6,8-9H,2-5H2,1H3
InChIKeyCRMVWFLQDJAMHC-UHFFFAOYSA-N
MW128.99 g/mol
LogP0.22
Rot. Bonds5

About CID 57448242

CID 57448242 (PubChem CID 57448242) has the molecular formula C6H14BO2 and a molecular weight of 128.99 g/mol.

Molecular Properties

Compound NameCID 57448242
PubChem CID57448242
Molecular FormulaC6H14BO2
Molecular Weight128.99 g/mol
Exact Mass129.11
IUPAC Name—
SMILESC[B]C(O)CCCCO
InChIInChI=1S/C6H14BO2/c1-7-6(9)4-2-3-5-8/h6,8-9H,2-5H2,1H3
InChIKeyCRMVWFLQDJAMHC-UHFFFAOYSA-N
XLogP0.22
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.99
LogP ≤ 50.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 57448242?
The IUPAC name of CID 57448242 (CID 57448242) is not available.
What is the SMILES notation for CID 57448242?
The canonical SMILES for CID 57448242 is C[B]C(O)CCCCO.
What is the InChIKey of CID 57448242?
The InChIKey is CRMVWFLQDJAMHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14BO2/c1-7-6(9)4-2-3-5-8/h6,8-9H,2-5H2,1H3.
What are the key properties of CID 57448242?
CID 57448242 has a molecular weight of 128.99 g/mol, XLogP of 0.22, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57448242 is sourced from PubChem (CID 57448242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).