CID 88914871

C14H13BO2 — CID 88914871

IUPAC—
SMILES[B]C1=CCC(C(=O)Oc2ccc(C)cc2)C=C1
InChIInChI=1S/C14H13BO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-4,6-9,11H,5H2,1H3
InChIKeyOFTKBQWBKUJAHY-UHFFFAOYSA-N
MW224.07 g/mol
LogP2.53
Rot. Bonds2

About CID 88914871

CID 88914871 (PubChem CID 88914871) has the molecular formula C14H13BO2 and a molecular weight of 224.07 g/mol.

Molecular Properties

Compound NameCID 88914871
PubChem CID88914871
Molecular FormulaC14H13BO2
Molecular Weight224.07 g/mol
Exact Mass224.10
IUPAC Name—
SMILES[B]C1=CCC(C(=O)Oc2ccc(C)cc2)C=C1
InChIInChI=1S/C14H13BO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-4,6-9,11H,5H2,1H3
InChIKeyOFTKBQWBKUJAHY-UHFFFAOYSA-N
XLogP2.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.07
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 88914871 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
(4-methylphenyl) 4-methylcyclohexane-1-carboxylate;molecular hydrogen
CID 160876480
(4-methylphenyl) hydrogen carbonate
CID 19016637
bis(4-methylphenyl) carbonate;ethane
CID 145416039
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
(4-methylphenyl) 4-[hydroxy-(4-methylcyclohexa-2,4-dien-1-yl)oxymethyl]cyclohexane-1-carboxylate
CID 145063823
(4-methylphenyl) oxolane-2-carboxylate
CID 143671181
(4-methylphenyl) pyrrolidine-2-carboxylate
CID 82112769
methyl 4-hydroxycyclohexa-2,4-diene-1-carboxylate
CID 149128218
(4-methylphenyl) acetate;zinc
CID 159589232
(4-methylphenyl) 4-(silylmethyl)cyclohexane-1-carboxylate
CID 123331148

Frequently Asked Questions

What is the IUPAC name of CID 88914871?
The IUPAC name of CID 88914871 (CID 88914871) is not available.
What is the SMILES notation for CID 88914871?
The canonical SMILES for CID 88914871 is [B]C1=CCC(C(=O)Oc2ccc(C)cc2)C=C1.
What is the InChIKey of CID 88914871?
The InChIKey is OFTKBQWBKUJAHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BO2/c1-10-2-8-13(9-3-10)17-14(16)11-4-6-12(15)7-5-11/h2-4,6-9,11H,5H2,1H3.
What are the key properties of CID 88914871?
CID 88914871 has a molecular weight of 224.07 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88914871 is sourced from PubChem (CID 88914871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).