CID 22958281

C5H11BO — CID 22958281

IUPAC—
SMILES[B]CC(O)C(C)C
InChIInChI=1S/C5H11BO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3
InChIKeyZGUQLEGUWKBHAN-UHFFFAOYSA-N
MW97.95 g/mol
LogP0.59
Rot. Bonds2

About CID 22958281

CID 22958281 (PubChem CID 22958281) has the molecular formula C5H11BO and a molecular weight of 97.95 g/mol.

Molecular Properties

Compound NameCID 22958281
PubChem CID22958281
Molecular FormulaC5H11BO
Molecular Weight97.95 g/mol
Exact Mass98.09
IUPAC Name—
SMILES[B]CC(O)C(C)C
InChIInChI=1S/C5H11BO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3
InChIKeyZGUQLEGUWKBHAN-UHFFFAOYSA-N
XLogP0.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50097.95
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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(3R)-2,5,5-trimethylhexan-3-ol
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CID 89217446
(3R,5R)-2,7-dimethyloctane-3,5-diol
CID 14895751
(3S)-2-methylhex-5-yn-3-ol
CID 11789160
1-(iodoamino)-3-methylbutan-2-ol
CID 88639475
CID 90452338
CID 90452338
(3R,5S)-2-methylheptane-3,5-diol
CID 134975800
(3R)-2,7-dimethyloct-7-en-3-ol
CID 124511716
2,7-dimethyloct-7-en-3-ol
CID 79185633

Frequently Asked Questions

What is the IUPAC name of CID 22958281?
The IUPAC name of CID 22958281 (CID 22958281) is not available.
What is the SMILES notation for CID 22958281?
The canonical SMILES for CID 22958281 is [B]CC(O)C(C)C.
What is the InChIKey of CID 22958281?
The InChIKey is ZGUQLEGUWKBHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO/c1-4(2)5(7)3-6/h4-5,7H,3H2,1-2H3.
What are the key properties of CID 22958281?
CID 22958281 has a molecular weight of 97.95 g/mol, XLogP of 0.59, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 22958281 is sourced from PubChem (CID 22958281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).