CID 58373917

C5H9BO3 — CID 58373917

IUPAC—
SMILES[B]OC(=O)[C@H](O)C(C)C
InChIInChI=1S/C5H9BO3/c1-3(2)4(7)5(8)9-6/h3-4,7H,1-2H3/t4-/m1/s1
InChIKeyUPHUVMAPKHGXCH-SCSAIBSYSA-N
MW127.94 g/mol
LogP-0.37
Rot. Bonds2

About CID 58373917

CID 58373917 (PubChem CID 58373917) has the molecular formula C5H9BO3 and a molecular weight of 127.94 g/mol.

Molecular Properties

Compound NameCID 58373917
PubChem CID58373917
Molecular FormulaC5H9BO3
Molecular Weight127.94 g/mol
Exact Mass128.06
IUPAC Name—
SMILES[B]OC(=O)[C@H](O)C(C)C
InChIInChI=1S/C5H9BO3/c1-3(2)4(7)5(8)9-6/h3-4,7H,1-2H3/t4-/m1/s1
InChIKeyUPHUVMAPKHGXCH-SCSAIBSYSA-N
XLogP-0.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.94
LogP ≤ 5-0.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl (2S)-2-hydroxy-3-methylbutanoate
CID 87171690
[(2R)-1-amino-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 162816355
3-hydroxy-4-methyl-2-oxopentanamide
CID 141452509
[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-[(2R)-1-methoxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl]oxy-3-methyl-1-oxobutan-2-yl] (2R)-2-hydroxy-3-methylbutanoate
CID 163043863
phenyl 2-hydroxy-3-methylbutanoate
CID 21199267
CID 170844591
CID 170844591
(2S)-2-hydroxy-2,3-dimethylbutanoic acid;methyl (2S)-2-hydroxy-3-methylbutanoate
CID 158364328
2-cyanoprop-2-enoyl 2-hydroxy-3-methylbutanoate
CID 141195674
2-hydroxypropanoic acid
CID 87075455
(2-naphthalen-2-yl-2-oxoethyl) (2S)-2-hydroxy-3-methylbutanoate
CID 57379444
1-hydroxyethyl 2-amino-3-methylbutanoate
CID 87071351
(2R,3S)-3-amino-2-hydroxy-4-methylpentanoic acid
CID 11701056

Frequently Asked Questions

What is the IUPAC name of CID 58373917?
The IUPAC name of CID 58373917 (CID 58373917) is not available.
What is the SMILES notation for CID 58373917?
The canonical SMILES for CID 58373917 is [B]OC(=O)[C@H](O)C(C)C.
What is the InChIKey of CID 58373917?
The InChIKey is UPHUVMAPKHGXCH-SCSAIBSYSA-N. The full InChI is InChI=1S/C5H9BO3/c1-3(2)4(7)5(8)9-6/h3-4,7H,1-2H3/t4-/m1/s1.
What are the key properties of CID 58373917?
CID 58373917 has a molecular weight of 127.94 g/mol, XLogP of -0.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58373917 is sourced from PubChem (CID 58373917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).