CID 90452338

C5H11BO2 — CID 90452338

IUPAC—
SMILES[B]CC(CO)C(C)O
InChIInChI=1S/C5H11BO2/c1-4(8)5(2-6)3-7/h4-5,7-8H,2-3H2,1H3
InChIKeyDXDXKEGGQUGSPM-UHFFFAOYSA-N
MW113.95 g/mol
LogP-0.44
Rot. Bonds3

About CID 90452338

CID 90452338 (PubChem CID 90452338) has the molecular formula C5H11BO2 and a molecular weight of 113.95 g/mol.

Molecular Properties

Compound NameCID 90452338
PubChem CID90452338
Molecular FormulaC5H11BO2
Molecular Weight113.95 g/mol
Exact Mass114.09
IUPAC Name—
SMILES[B]CC(CO)C(C)O
InChIInChI=1S/C5H11BO2/c1-4(8)5(2-6)3-7/h4-5,7-8H,2-3H2,1H3
InChIKeyDXDXKEGGQUGSPM-UHFFFAOYSA-N
XLogP-0.44
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
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

(2S,3S)-2-ethylbutane-1,3-diol
CID 87152899
(2R,3R)-2-ethylbutane-1,3-diol
CID 130733536
2-[[3-hydroxy-2-(hydroxymethyl)butyl]sulfanylmethyl]butane-1,3-diol
CID 88767613
2-(ethylaminomethyl)butane-1,3-diol
CID 139939202
propane-1,2-diol
CID 23506506
(2R,3R)-butane-1,2,3-triol
CID 6398419
CID 19096454
CID 19096454
2-propan-2-ylpentane-1,4-diol
CID 22619698
(2S,3R)-2-(methylamino)butane-1,3-diol
CID 59886106
propane-1,2-diol;silver
CID 158521790
CID 160650971
CID 160650971
CID 22958281
CID 22958281

Frequently Asked Questions

What is the IUPAC name of CID 90452338?
The IUPAC name of CID 90452338 (CID 90452338) is not available.
What is the SMILES notation for CID 90452338?
The canonical SMILES for CID 90452338 is [B]CC(CO)C(C)O.
What is the InChIKey of CID 90452338?
The InChIKey is DXDXKEGGQUGSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11BO2/c1-4(8)5(2-6)3-7/h4-5,7-8H,2-3H2,1H3.
What are the key properties of CID 90452338?
CID 90452338 has a molecular weight of 113.95 g/mol, XLogP of -0.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90452338 is sourced from PubChem (CID 90452338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).