CID 57099008

C8H18BO2 — CID 57099008

IUPAC—
SMILESCCC(C)O[B]OC(C)CC
InChIInChI=1S/C8H18BO2/c1-5-7(3)10-9-11-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyWGBBBVWELHSJRL-UHFFFAOYSA-N
MW157.04 g/mol
LogP2.15
Rot. Bonds6

About CID 57099008

CID 57099008 (PubChem CID 57099008) has the molecular formula C8H18BO2 and a molecular weight of 157.04 g/mol.

Molecular Properties

Compound NameCID 57099008
PubChem CID57099008
Molecular FormulaC8H18BO2
Molecular Weight157.04 g/mol
Exact Mass157.14
IUPAC Name—
SMILESCCC(C)O[B]OC(C)CC
InChIInChI=1S/C8H18BO2/c1-5-7(3)10-9-11-8(4)6-2/h7-8H,5-6H2,1-4H3
InChIKeyWGBBBVWELHSJRL-UHFFFAOYSA-N
XLogP2.15
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.04
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 57099008?
The IUPAC name of CID 57099008 (CID 57099008) is not available.
What is the SMILES notation for CID 57099008?
The canonical SMILES for CID 57099008 is CCC(C)O[B]OC(C)CC.
What is the InChIKey of CID 57099008?
The InChIKey is WGBBBVWELHSJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18BO2/c1-5-7(3)10-9-11-8(4)6-2/h7-8H,5-6H2,1-4H3.
What are the key properties of CID 57099008?
CID 57099008 has a molecular weight of 157.04 g/mol, XLogP of 2.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57099008 is sourced from PubChem (CID 57099008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).