CID 58482563

C22H31BO3 — CID 58482563

IUPAC—
SMILES[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C
InChIInChI=1S/C22H31BO3/c1-15(2)20(3,4)16-11-9-10-12-17(16)22(7,8)26-19(25)21(5,6)18(24)13-14-23/h9-12H,1,13-14H2,2-8H3
InChIKeyUNBKODRZHILDAN-UHFFFAOYSA-N
MW354.30 g/mol
LogP4.89
Rot. Bonds8

About CID 58482563

CID 58482563 (PubChem CID 58482563) has the molecular formula C22H31BO3 and a molecular weight of 354.30 g/mol.

Molecular Properties

Compound NameCID 58482563
PubChem CID58482563
Molecular FormulaC22H31BO3
Molecular Weight354.30 g/mol
Exact Mass354.24
IUPAC Name—
SMILES[B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C
InChIInChI=1S/C22H31BO3/c1-15(2)20(3,4)16-11-9-10-12-17(16)22(7,8)26-19(25)21(5,6)18(24)13-14-23/h9-12H,1,13-14H2,2-8H3
InChIKeyUNBKODRZHILDAN-UHFFFAOYSA-N
XLogP4.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.30
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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2-phenanthren-1-ylpropan-2-yl 2-methylprop-2-enoate
CID 177106309
methyl (Z)-5-(2,2-dimethyl-3-oxo-4-phenylbutanoyl)oxy-2,2,3,4,5-pentamethylhex-3-enoate
CID 58482698
methyl 2-(2-acetylphenyl)-2-methylpropanoate
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N-(2-diethoxyphosphorylethyl)-2-(2,3-dimethylbut-3-en-2-yl)aniline
CID 163740365
CID 123147653
CID 123147653
1-[2-(2-methoxypropan-2-yl)phenyl]propan-2-one
CID 117114917
2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
bis(1-(3,5-dimethylbenzene-4-id-1-yl)ethyl acetate);2-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]propan-2-yl 2,2-dimethyl-3-oxo-4-phenylbutanoate;2-[2-(2,3-dimethylbut-3-en-2-yl)phenyl]propan-2-yl 6-[ethyl(methyl)amino]-2,2,5,5-tetramethyl-3,6-dioxohexanoate;bis(2,2-dimethylpropan-1-one);ethane;[(3Z)-2,3,4,5,5,6-hexamethylhepta-3,6-dien-2-yl] 2,2-dimethyl-3-oxo-4-phenylbutanoate;[(3Z)-2,3,4,5,5,6-hexamethylhepta-3,6-dien-2-yl] 6-[ethyl(methyl)amino]-2,2,5,5-tetramethyl-3,6-dioxohexanoate;methane;methanone;bis(1-(3-methylbenzene-2-id-1-yl)ethyl acetate);(2-methyl-3-oxobutan-2-yl) 6-[ethyl(methyl)amino]-2,2,5,5-tetramethyl-3,6-dioxohexanoate;bis(2-methylpropane);propane;hexakis(yttrium)
CID 158773513

Frequently Asked Questions

What is the IUPAC name of CID 58482563?
The IUPAC name of CID 58482563 (CID 58482563) is not available.
What is the SMILES notation for CID 58482563?
The canonical SMILES for CID 58482563 is [B]CCC(=O)C(C)(C)C(=O)OC(C)(C)c1ccccc1C(C)(C)C(=C)C.
What is the InChIKey of CID 58482563?
The InChIKey is UNBKODRZHILDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31BO3/c1-15(2)20(3,4)16-11-9-10-12-17(16)22(7,8)26-19(25)21(5,6)18(24)13-14-23/h9-12H,1,13-14H2,2-8H3.
What are the key properties of CID 58482563?
CID 58482563 has a molecular weight of 354.30 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58482563 is sourced from PubChem (CID 58482563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).