CID 158726547

C9H22BO — CID 158726547

IUPAC—
SMILESCC.CC.CCCC(C)=O.[B]
InChIInChI=1S/C5H10O.2C2H6.B/c1-3-4-5(2)6;2*1-2;/h3-4H2,1-2H3;2*1-2H3;
InChIKeyDRCHXYCXIIGREZ-UHFFFAOYSA-N
MW157.09 g/mol
LogP3.05
Rot. Bonds2

About CID 158726547

CID 158726547 (PubChem CID 158726547) has the molecular formula C9H22BO and a molecular weight of 157.09 g/mol.

Molecular Properties

Compound NameCID 158726547
PubChem CID158726547
Molecular FormulaC9H22BO
Molecular Weight157.09 g/mol
Exact Mass157.18
IUPAC Name—
SMILESCC.CC.CCCC(C)=O.[B]
InChIInChI=1S/C5H10O.2C2H6.B/c1-3-4-5(2)6;2*1-2;/h3-4H2,1-2H3;2*1-2H3;
InChIKeyDRCHXYCXIIGREZ-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 53.05
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 158726547?
The IUPAC name of CID 158726547 (CID 158726547) is not available.
What is the SMILES notation for CID 158726547?
The canonical SMILES for CID 158726547 is CC.CC.CCCC(C)=O.[B].
What is the InChIKey of CID 158726547?
The InChIKey is DRCHXYCXIIGREZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O.2C2H6.B/c1-3-4-5(2)6;2*1-2;/h3-4H2,1-2H3;2*1-2H3;.
What are the key properties of CID 158726547?
CID 158726547 has a molecular weight of 157.09 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158726547 is sourced from PubChem (CID 158726547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).