CID 91296583

C15H23BO3 — CID 91296583

IUPAC—
SMILESCC.CC(=O)C(=O)Oc1ccccc1.[B]C(C)(C)C
InChIInChI=1S/C9H8O3.C4H9B.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-4(2,3)5;1-2/h2-6H,1H3;1-3H3;1-2H3
InChIKeyXUZCPNUPGKEVCG-UHFFFAOYSA-N
MW262.16 g/mol
LogP3.58
Rot. Bonds2

About CID 91296583

CID 91296583 (PubChem CID 91296583) has the molecular formula C15H23BO3 and a molecular weight of 262.16 g/mol.

Molecular Properties

Compound NameCID 91296583
PubChem CID91296583
Molecular FormulaC15H23BO3
Molecular Weight262.16 g/mol
Exact Mass262.17
IUPAC Name—
SMILESCC.CC(=O)C(=O)Oc1ccccc1.[B]C(C)(C)C
InChIInChI=1S/C9H8O3.C4H9B.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-4(2,3)5;1-2/h2-6H,1H3;1-3H3;1-2H3
InChIKeyXUZCPNUPGKEVCG-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.16
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diphenyl oxalate;ethane
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phenyl 2,3-dioxobutanoate
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λ2-plumbane;phenyl 2-methyl-3-phenylbut-2-enoate
CID 173366495
(3-hydroxyphenyl) 2-oxopropanoate
CID 22361380
phenyl 3,3-dichloro-2-methylidenebutanoate
CID 19901659
2-O-chloro 1-O-phenyl oxalate
CID 54251565
(4-hydroxyphenyl) 2-oxopropanoate
CID 22601056
2-methylprop-2-enoic acid;phenyl 2-methylprop-2-enoate
CID 69302463
phenyl acetate;hydroiodide
CID 172788123
phenyl (2Z,4Z)-5-(tert-butylamino)-3-hydroxy-2,4-dimethyl-5-phenylpenta-2,4-dienoate
CID 54707119
(4-chlorophenyl) 2-oxopropanoate
CID 22420053
sodium;hydride;phenyl acetate
CID 159991718

Frequently Asked Questions

What is the IUPAC name of CID 91296583?
The IUPAC name of CID 91296583 (CID 91296583) is not available.
What is the SMILES notation for CID 91296583?
The canonical SMILES for CID 91296583 is CC.CC(=O)C(=O)Oc1ccccc1.[B]C(C)(C)C.
What is the InChIKey of CID 91296583?
The InChIKey is XUZCPNUPGKEVCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3.C4H9B.C2H6/c1-7(10)9(11)12-8-5-3-2-4-6-8;1-4(2,3)5;1-2/h2-6H,1H3;1-3H3;1-2H3.
What are the key properties of CID 91296583?
CID 91296583 has a molecular weight of 262.16 g/mol, XLogP of 3.58, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91296583 is sourced from PubChem (CID 91296583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).