CID 123645398

C11H15BO2 — CID 123645398

IUPAC—
SMILES[B]c1c(OC)cccc1OCC(C)C
InChIInChI=1S/C11H15BO2/c1-8(2)7-14-10-6-4-5-9(13-3)11(10)12/h4-6,8H,7H2,1-3H3
InChIKeyCAHRTSPAOZPSIR-UHFFFAOYSA-N
MW190.05 g/mol
LogP1.52
Rot. Bonds4

About CID 123645398

CID 123645398 (PubChem CID 123645398) has the molecular formula C11H15BO2 and a molecular weight of 190.05 g/mol.

Molecular Properties

Compound NameCID 123645398
PubChem CID123645398
Molecular FormulaC11H15BO2
Molecular Weight190.05 g/mol
Exact Mass190.12
IUPAC Name—
SMILES[B]c1c(OC)cccc1OCC(C)C
InChIInChI=1S/C11H15BO2/c1-8(2)7-14-10-6-4-5-9(13-3)11(10)12/h4-6,8H,7H2,1-3H3
InChIKeyCAHRTSPAOZPSIR-UHFFFAOYSA-N
XLogP1.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.05
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze CID 123645398 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

1,2-dimethyl-3-(2-methylpropoxy)benzene;ethane;1-fluoro-3-methoxy-2-methylbenzene
CID 142488537
2-methoxy-3-(2-methylpropoxy)benzoic acid
CID 82161609
1-(2-methylpropoxy)-2-propan-2-ylbenzene
CID 58901647
2,6-bis(2-methylpropoxy)benzoic acid
CID 15219087
3-methoxy-4-[2-(2-methylpropoxy)phenyl]pyridine
CID 163311699
4-methoxy-3-(2-methylpropoxy)benzenethiol
CID 91656127
1-(2-methoxyphenoxy)propan-2-ol
CID 22036327
CID 71111467
CID 71111467
3-[2-methoxy-3-(2-methylpropoxy)phenyl]propan-1-ol
CID 82161152
3-[2-methoxy-3-(2-methylpropoxy)phenyl]-2-oxopropanoic acid
CID 82161293
CID 70016726
CID 70016726
3-(2-methylpropoxy)-2-nitroaniline
CID 80860372

Frequently Asked Questions

What is the IUPAC name of CID 123645398?
The IUPAC name of CID 123645398 (CID 123645398) is not available.
What is the SMILES notation for CID 123645398?
The canonical SMILES for CID 123645398 is [B]c1c(OC)cccc1OCC(C)C.
What is the InChIKey of CID 123645398?
The InChIKey is CAHRTSPAOZPSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BO2/c1-8(2)7-14-10-6-4-5-9(13-3)11(10)12/h4-6,8H,7H2,1-3H3.
What are the key properties of CID 123645398?
CID 123645398 has a molecular weight of 190.05 g/mol, XLogP of 1.52, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 123645398 is sourced from PubChem (CID 123645398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).