CID 159368277

C5H11BO2 — CID 159368277

IUPAC—
SMILES[B]CC(CO)CCO
InChIInChI=1S/C5H11BO2/c6-3-5(4-8)1-2-7/h5,7-8H,1-4H2
InChIKeyODZGHVMUFWVANB-UHFFFAOYSA-N
MW113.95 g/mol
LogP-0.44
Rot. Bonds4

About CID 159368277

CID 159368277 (PubChem CID 159368277) has the molecular formula C5H11BO2 and a molecular weight of 113.95 g/mol.

Molecular Properties

Compound NameCID 159368277
PubChem CID159368277
Molecular FormulaC5H11BO2
Molecular Weight113.95 g/mol
Exact Mass114.09
IUPAC Name—
SMILES[B]CC(CO)CCO
InChIInChI=1S/C5H11BO2/c6-3-5(4-8)1-2-7/h5,7-8H,1-4H2
InChIKeyODZGHVMUFWVANB-UHFFFAOYSA-N
XLogP-0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.95
LogP ≤ 5-0.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

boric acid;2-(hydroxymethyl)butane-1,4-diol
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2-(hydroxymethyl)butane-1,4-diol;trihydroxy(sulfanylidene)-λ5-phosphane
CID 87966428
2-(hydroxymethyl)butane-1,4-diol;nitric acid
CID 87107747
2-(2,2-dimethylpropyl)butane-1,4-diol
CID 140997808
CID 123234471
CID 123234471
(2S)-2-octylbutane-1,4-diol
CID 71417147
(2R)-2-heptylbutane-1,4-diol
CID 129405629
2-chloroprop-2-enoic acid;2-(hydroxymethyl)butane-1,4-diol
CID 87325012
2-(2-pentyloctyl)butane-1,4-diol
CID 174851829
2-(prop-2-enoxymethyl)butane-1,4-diol
CID 141296364
acetic acid;2-(hydroxymethyl)butane-1,4-diol;2-methylprop-2-enoic acid
CID 173453943
3,5,8-triethyldecane-1,10-diol
CID 87065848

Frequently Asked Questions

What is the IUPAC name of CID 159368277?
The IUPAC name of CID 159368277 (CID 159368277) is not available.
What is the SMILES notation for CID 159368277?
The canonical SMILES for CID 159368277 is [B]CC(CO)CCO.
What is the InChIKey of CID 159368277?
The InChIKey is ODZGHVMUFWVANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2/c6-3-5(4-8)1-2-7/h5,7-8H,1-4H2.
What are the key properties of CID 159368277?
CID 159368277 has a molecular weight of 113.95 g/mol, XLogP of -0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159368277 is sourced from PubChem (CID 159368277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).