CID 91481469

C13H19BO2 — CID 91481469

IUPAC—
SMILESCOC(=O)C(C)(C)c1ccccc1.[B]CC
InChIInChI=1S/C11H14O2.C2H5B/c1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3;2H2,1H3
InChIKeyTZHBSIXUJYOVMC-UHFFFAOYSA-N
MW218.10 g/mol
LogP2.73
Rot. Bonds2

About CID 91481469

CID 91481469 (PubChem CID 91481469) has the molecular formula C13H19BO2 and a molecular weight of 218.10 g/mol.

Molecular Properties

Compound NameCID 91481469
PubChem CID91481469
Molecular FormulaC13H19BO2
Molecular Weight218.10 g/mol
Exact Mass218.15
IUPAC Name—
SMILESCOC(=O)C(C)(C)c1ccccc1.[B]CC
InChIInChI=1S/C11H14O2.C2H5B/c1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3;2H2,1H3
InChIKeyTZHBSIXUJYOVMC-UHFFFAOYSA-N
XLogP2.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.10
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 91131464
CID 91131464
methyl 2-methyl-2-phenylbutanoate
CID 562613
3-(1-methoxy-2-methyl-1-oxopropan-2-yl)benzoic acid
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methyl 2-(3-benzoylphenyl)-2-methylpropanoate
CID 54260282
methyl 2-methyl-2-(4-methylphenyl)propanoate;2-methyl-2-(4-methylphenyl)propanoic acid
CID 160807405
methyl 2-methyl-2-pyridin-4-ylpropanoate
CID 57421204
methyl 2-methyl-2-(4-sulfanylphenyl)propanoate
CID 69138846
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]propanoic acid
CID 156541712
methyl 2-(4-butylphenyl)-2-methylpropanoate
CID 67631955
3-[4-(1-methoxy-2-methyl-1-oxopropan-2-yl)phenyl]-2,2-dimethylpropanoic acid
CID 156541484
methyl 2,2-dibromo-2-phenylacetate
CID 59974916
(2R)-2-amino-3-methoxy-3-oxo-2-phenylpropanoic acid
CID 66823925

Frequently Asked Questions

What is the IUPAC name of CID 91481469?
The IUPAC name of CID 91481469 (CID 91481469) is not available.
What is the SMILES notation for CID 91481469?
The canonical SMILES for CID 91481469 is COC(=O)C(C)(C)c1ccccc1.[B]CC.
What is the InChIKey of CID 91481469?
The InChIKey is TZHBSIXUJYOVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2.C2H5B/c1-11(2,10(12)13-3)9-7-5-4-6-8-9;1-2-3/h4-8H,1-3H3;2H2,1H3.
What are the key properties of CID 91481469?
CID 91481469 has a molecular weight of 218.10 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91481469 is sourced from PubChem (CID 91481469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).