CID 89129165

C10H9BO3 — CID 89129165

IUPAC—
SMILES[B]c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C10H9BO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyCHFAYDJJNAJAFN-UHFFFAOYSA-N
MW187.99 g/mol
LogP0.53
Rot. Bonds4

About CID 89129165

CID 89129165 (PubChem CID 89129165) has the molecular formula C10H9BO3 and a molecular weight of 187.99 g/mol.

Molecular Properties

Compound NameCID 89129165
PubChem CID89129165
Molecular FormulaC10H9BO3
Molecular Weight187.99 g/mol
Exact Mass188.06
IUPAC Name—
SMILES[B]c1ccc(C(=O)CCC(=O)O)cc1
InChIInChI=1S/C10H9BO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)
InChIKeyCHFAYDJJNAJAFN-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.99
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(carboxymethylsulfonyl)phenyl]-4-oxobutanoic acid
CID 82165399
4-[4-(3-carboxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165396
4-[4-(2-hydroxyethylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165387
4-[4-(4-methylsulfanylphenyl)phenyl]-4-oxobutanoic acid
CID 23005244
4-oxo-4-[4-(1,2,3-trihydroxypropyl)phenyl]butanoic acid
CID 170818789
4-[4-(3-amino-1,2-dihydroxy-3-oxopropyl)phenyl]-4-oxobutanoic acid
CID 171869115
5-(4-hydroxyphenyl)-5-oxopentanoic acid
CID 58253057
4-(4-heptylphenyl)-4-oxobutanoic acid
CID 2801472
4-[4-(furan-2-yl)phenyl]-4-oxobutanoic acid
CID 23005243
4-[4-[[acetyl(methyl)amino]methyl]phenyl]-4-oxobutanoic acid
CID 142898116
4-[4-(3-hydroxypropylsulfanyl)phenyl]-4-oxobutanoic acid
CID 82165392
4-[4-(2-cyanoethenyl)phenyl]-4-oxobutanoic acid
CID 169484261

Frequently Asked Questions

What is the IUPAC name of CID 89129165?
The IUPAC name of CID 89129165 (CID 89129165) is not available.
What is the SMILES notation for CID 89129165?
The canonical SMILES for CID 89129165 is [B]c1ccc(C(=O)CCC(=O)O)cc1.
What is the InChIKey of CID 89129165?
The InChIKey is CHFAYDJJNAJAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14).
What are the key properties of CID 89129165?
CID 89129165 has a molecular weight of 187.99 g/mol, XLogP of 0.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89129165 is sourced from PubChem (CID 89129165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).