CID 90129089

C9H15BO2 — CID 90129089

IUPAC—
SMILES[B][C@@H]1C(=O)[C@H](CO)[C@@H](C)C1(C)C
InChIInChI=1S/C9H15BO2/c1-5-6(4-11)7(12)8(10)9(5,2)3/h5-6,8,11H,4H2,1-3H3/t5-,6-,8-/m1/s1
InChIKeyFBTIIZSKXYMPQE-ATRFCDNQSA-N
MW166.03 g/mol
LogP0.80
Rot. Bonds1

About CID 90129089

CID 90129089 (PubChem CID 90129089) has the molecular formula C9H15BO2 and a molecular weight of 166.03 g/mol.

Molecular Properties

Compound NameCID 90129089
PubChem CID90129089
Molecular FormulaC9H15BO2
Molecular Weight166.03 g/mol
Exact Mass166.12
IUPAC Name—
SMILES[B][C@@H]1C(=O)[C@H](CO)[C@@H](C)C1(C)C
InChIInChI=1S/C9H15BO2/c1-5-6(4-11)7(12)8(10)9(5,2)3/h5-6,8,11H,4H2,1-3H3/t5-,6-,8-/m1/s1
InChIKeyFBTIIZSKXYMPQE-ATRFCDNQSA-N
XLogP0.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.03
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 90129089 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 58083608
CID 58083608
methyl (2R,3R,4R)-5-(hydroxymethyl)-2,3,4-trimethyl-6-oxooxane-2-carboxylate
CID 10751921
[(1R,3R)-2,2,3-trimethylcyclopropyl]methanol
CID 14202706
3-(hydroxymethyl)-1,2,5-trimethylpiperidin-4-one
CID 130026721
dimethyl-[(5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl)methyl]azanium
CID 4263674
dimethyl-[[(1R,2R,4R,5S)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]methyl]azanium
CID 6581901
(1R,3R,4R,6S)-5,5,6-trimethyl-3-[(1R,2R,4R,5R)-5,6,6-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 50903533
(2R,3S,6S)-2-(hydroxymethyl)-6-methyl-3-propan-2-ylcyclohexan-1-one
CID 7054201
[3-(hydroxymethyl)-2,2-dimethylcyclopropyl]methanol
CID 14320848
CID 58682558
CID 58682558
(5S)-5-(2-hydroxyethyl)-2,2-dimethyl-1,3-dioxolan-4-one
CID 10975778
2-[(dimethylamino)methyl]-4,6,6-trimethylbicyclo[3.1.1]heptan-3-one;hydrochloride
CID 126477890

Frequently Asked Questions

What is the IUPAC name of CID 90129089?
The IUPAC name of CID 90129089 (CID 90129089) is not available.
What is the SMILES notation for CID 90129089?
The canonical SMILES for CID 90129089 is [B][C@@H]1C(=O)[C@H](CO)[C@@H](C)C1(C)C.
What is the InChIKey of CID 90129089?
The InChIKey is FBTIIZSKXYMPQE-ATRFCDNQSA-N. The full InChI is InChI=1S/C9H15BO2/c1-5-6(4-11)7(12)8(10)9(5,2)3/h5-6,8,11H,4H2,1-3H3/t5-,6-,8-/m1/s1.
What are the key properties of CID 90129089?
CID 90129089 has a molecular weight of 166.03 g/mol, XLogP of 0.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 90129089 is sourced from PubChem (CID 90129089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).