CID 174141787

C14H26BO6 — CID 174141787

IUPAC—
SMILESCC(C)(C)C(=O)OCC(O)[B]C(CO)OC(=O)C(C)(C)C
InChIInChI=1S/C14H26BO6/c1-13(2,3)11(18)20-8-9(17)15-10(7-16)21-12(19)14(4,5)6/h9-10,16-17H,7-8H2,1-6H3
InChIKeySHXMZHLOLAUAOJ-UHFFFAOYSA-N
MW301.17 g/mol
LogP0.51
Rot. Bonds6

About CID 174141787

CID 174141787 (PubChem CID 174141787) has the molecular formula C14H26BO6 and a molecular weight of 301.17 g/mol.

Molecular Properties

Compound NameCID 174141787
PubChem CID174141787
Molecular FormulaC14H26BO6
Molecular Weight301.17 g/mol
Exact Mass301.18
IUPAC Name—
SMILESCC(C)(C)C(=O)OCC(O)[B]C(CO)OC(=O)C(C)(C)C
InChIInChI=1S/C14H26BO6/c1-13(2,3)11(18)20-8-9(17)15-10(7-16)21-12(19)14(4,5)6/h9-10,16-17H,7-8H2,1-6H3
InChIKeySHXMZHLOLAUAOJ-UHFFFAOYSA-N
XLogP0.51
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-hydroxybutan-2-yl 2,2-dimethylpropanoate;2-hydroxybutyl 2,2-dimethylpropanoate
CID 91117919
[3-(2,2-dimethylpropanoyloxy)-2-methylpropyl] 2,2-dimethylpropanoate
CID 59464527
[2-(2,2-dimethylpropanoyloxymethyl)-3,3-dimethylbutyl] 2,2-dimethylpropanoate
CID 169049082
[(2R)-1-acetyloxy-3-hydroxypropan-2-yl] 2,2-dimethylpropanoate
CID 102240504
[(2S)-2-amino-3-methylbutyl] 2,2-dimethylpropanoate
CID 89201508
2-methylbutyl 2,2-dimethylpropanoate
CID 20746726
diaminomethyl 2,2-dimethylpropanoate
CID 163435332
2,3-dichloropropyl 2,2-dimethylpropanoate
CID 102162680
[(2S,4S)-3-acetyloxy-2,4-bis(acetyloxymethyl)-5-(2,2-dimethylpropanoyloxy)pentyl] 2,2-dimethylpropanoate
CID 122405883
(2-hydroxy-3-prop-2-enoyloxypropyl) 2,2-dimethylpropanoate
CID 88553143
bromo-[(2R,3S,4S)-5-(2,2-dimethylpropanoyloxy)-3-hydroxy-2-(hydroxymethyl)-4-methylpentyl]mercury
CID 11364251
[(2S,3R)-4,5-dibromo-2-(1,2-dibromoethyl)-3-(2,2-dimethylpropanoyloxymethyl)pentyl] 2,2-dimethylpropanoate
CID 10875917

Frequently Asked Questions

What is the IUPAC name of CID 174141787?
The IUPAC name of CID 174141787 (CID 174141787) is not available.
What is the SMILES notation for CID 174141787?
The canonical SMILES for CID 174141787 is CC(C)(C)C(=O)OCC(O)[B]C(CO)OC(=O)C(C)(C)C.
What is the InChIKey of CID 174141787?
The InChIKey is SHXMZHLOLAUAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26BO6/c1-13(2,3)11(18)20-8-9(17)15-10(7-16)21-12(19)14(4,5)6/h9-10,16-17H,7-8H2,1-6H3.
What are the key properties of CID 174141787?
CID 174141787 has a molecular weight of 301.17 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174141787 is sourced from PubChem (CID 174141787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).