CID 88941486

C15H21BO2 — CID 88941486

IUPAC—
SMILES[B]CCC(COC(C)=O)c1ccc(CCC)cc1
InChIInChI=1S/C15H21BO2/c1-3-4-13-5-7-14(8-6-13)15(9-10-16)11-18-12(2)17/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyNLONTWOCRFRZFT-UHFFFAOYSA-N
MW244.14 g/mol
LogP3.26
Rot. Bonds7

About CID 88941486

CID 88941486 (PubChem CID 88941486) has the molecular formula C15H21BO2 and a molecular weight of 244.14 g/mol.

Molecular Properties

Compound NameCID 88941486
PubChem CID88941486
Molecular FormulaC15H21BO2
Molecular Weight244.14 g/mol
Exact Mass244.16
IUPAC Name—
SMILES[B]CCC(COC(C)=O)c1ccc(CCC)cc1
InChIInChI=1S/C15H21BO2/c1-3-4-13-5-7-14(8-6-13)15(9-10-16)11-18-12(2)17/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyNLONTWOCRFRZFT-UHFFFAOYSA-N
XLogP3.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.14
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 88941486?
The IUPAC name of CID 88941486 (CID 88941486) is not available.
What is the SMILES notation for CID 88941486?
The canonical SMILES for CID 88941486 is [B]CCC(COC(C)=O)c1ccc(CCC)cc1.
What is the InChIKey of CID 88941486?
The InChIKey is NLONTWOCRFRZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BO2/c1-3-4-13-5-7-14(8-6-13)15(9-10-16)11-18-12(2)17/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of CID 88941486?
CID 88941486 has a molecular weight of 244.14 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88941486 is sourced from PubChem (CID 88941486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).