CID 159592967

C11H22BO5 — CID 159592967

IUPAC—
SMILESC.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14BO5.2CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;/h7H,4-5H2,1-3H3;2*1H4
InChIKeyKWAZGZKCLSBTHF-UHFFFAOYSA-N
MW245.10 g/mol
LogP1.77
Rot. Bonds6

About CID 159592967

CID 159592967 (PubChem CID 159592967) has the molecular formula C11H22BO5 and a molecular weight of 245.10 g/mol.

Molecular Properties

Compound NameCID 159592967
PubChem CID159592967
Molecular FormulaC11H22BO5
Molecular Weight245.10 g/mol
Exact Mass245.16
IUPAC Name—
SMILESC.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O
InChIInChI=1S/C9H14BO5.2CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;/h7H,4-5H2,1-3H3;2*1H4
InChIKeyKWAZGZKCLSBTHF-UHFFFAOYSA-N
XLogP1.77
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.10
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

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CID 158845885
methyl (3R)-3-[(3R)-3-(3-oxobutanoyloxy)butanoyl]oxybutanoate
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[3-[2,3-bis[3-(3-oxobutanoyloxy)butanoyloxy]propoxy]-2-[3-(3-oxobutanoyloxy)butanoyloxy]propyl] 3-(3-oxobutanoyloxy)butanoate
CID 176786561
1-silylethyl 3-oxobutanoate
CID 175146910
[(2R)-4-oxo-4-[(2S)-4-oxopentan-2-yl]oxybutan-2-yl] (3R)-3-methoxybutanoate
CID 171578964
alumane;methyl 3-oxobutanoate;bis(propan-2-ol)
CID 174389281
1-fluoropropyl 3-oxobutanoate
CID 172685853
1-hydroxybutyl 3-oxobutanoate
CID 19891073
[(2S)-1-ethoxy-1-oxopropan-2-yl] 3-oxobutanoate
CID 12529181
ethyl 3-oxobutanoate;propan-2-ol
CID 22062382
1,1,1,2,3,3,3-heptadeuteriopropan-2-yl 3-oxobutanoate
CID 71749587
4-but-2-enoyloxybutan-2-yl 3-oxobutanoate
CID 174769698

Frequently Asked Questions

What is the IUPAC name of CID 159592967?
The IUPAC name of CID 159592967 (CID 159592967) is not available.
What is the SMILES notation for CID 159592967?
The canonical SMILES for CID 159592967 is C.C.C[B]OC(=O)CC(C)OC(=O)CC(C)=O.
What is the InChIKey of CID 159592967?
The InChIKey is KWAZGZKCLSBTHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BO5.2CH4/c1-6(11)4-8(12)14-7(2)5-9(13)15-10-3;;/h7H,4-5H2,1-3H3;2*1H4.
What are the key properties of CID 159592967?
CID 159592967 has a molecular weight of 245.10 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159592967 is sourced from PubChem (CID 159592967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).