CID 123197346

C8H13BO4 — CID 123197346

IUPAC—
SMILES[B]C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13BO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyULPWCHOZGKBZSX-UHFFFAOYSA-N
MW184.00 g/mol
LogP0.76
Rot. Bonds3

About CID 123197346

CID 123197346 (PubChem CID 123197346) has the molecular formula C8H13BO4 and a molecular weight of 184.00 g/mol.

Molecular Properties

Compound NameCID 123197346
PubChem CID123197346
Molecular FormulaC8H13BO4
Molecular Weight184.00 g/mol
Exact Mass184.09
IUPAC Name—
SMILES[B]C(CC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C8H13BO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12)
InChIKeyULPWCHOZGKBZSX-UHFFFAOYSA-N
XLogP0.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.00
LogP ≤ 50.76
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

(2R)-2-[(1R)-1-methoxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 58289532
2-[(1S)-1-hydroxyethyl]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 158254830
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165
(2S,3S)-3-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoic acid
CID 122408523
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 139971647
(2R)-2-acetyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 122670613
2-(2-ethoxy-2-oxoethyl)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 87734415
5-[(2-methylpropan-2-yl)oxy]-2,3-bis[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopentanoic acid
CID 19038649
(3R)-5-[(2-methylpropan-2-yl)oxy]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoic acid
CID 131637281
(2R)-2-amino-3-(hydroxymethyl)-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 175588467

Frequently Asked Questions

What is the IUPAC name of CID 123197346?
The IUPAC name of CID 123197346 (CID 123197346) is not available.
What is the SMILES notation for CID 123197346?
The canonical SMILES for CID 123197346 is [B]C(CC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of CID 123197346?
The InChIKey is ULPWCHOZGKBZSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BO4/c1-8(2,3)13-6(10)4-5(9)7(11)12/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of CID 123197346?
CID 123197346 has a molecular weight of 184.00 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123197346 is sourced from PubChem (CID 123197346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).