CID 166548748

C19H35BO2 — CID 166548748

IUPAC—
SMILESCC.CC(C)(O)C(C)(C)O.[B]c1ccccc1CC(C)CC
InChIInChI=1S/C11H15B.C6H14O2.C2H6/c1-3-9(2)8-10-6-4-5-7-11(10)12;1-5(2,7)6(3,4)8;1-2/h4-7,9H,3,8H2,1-2H3;7-8H,1-4H3;1-2H3
InChIKeyWECSYJNPGJXIMK-UHFFFAOYSA-N
MW306.30 g/mol
LogP3.62
Rot. Bonds4

About CID 166548748

CID 166548748 (PubChem CID 166548748) has the molecular formula C19H35BO2 and a molecular weight of 306.30 g/mol.

Molecular Properties

Compound NameCID 166548748
PubChem CID166548748
Molecular FormulaC19H35BO2
Molecular Weight306.30 g/mol
Exact Mass306.27
IUPAC Name—
SMILESCC.CC(C)(O)C(C)(C)O.[B]c1ccccc1CC(C)CC
InChIInChI=1S/C11H15B.C6H14O2.C2H6/c1-3-9(2)8-10-6-4-5-7-11(10)12;1-5(2,7)6(3,4)8;1-2/h4-7,9H,3,8H2,1-2H3;7-8H,1-4H3;1-2H3
InChIKeyWECSYJNPGJXIMK-UHFFFAOYSA-N
XLogP3.62
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 53.62
H-Bond Donors ≤ 52
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 166548748?
The IUPAC name of CID 166548748 (CID 166548748) is not available.
What is the SMILES notation for CID 166548748?
The canonical SMILES for CID 166548748 is CC.CC(C)(O)C(C)(C)O.[B]c1ccccc1CC(C)CC.
What is the InChIKey of CID 166548748?
The InChIKey is WECSYJNPGJXIMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15B.C6H14O2.C2H6/c1-3-9(2)8-10-6-4-5-7-11(10)12;1-5(2,7)6(3,4)8;1-2/h4-7,9H,3,8H2,1-2H3;7-8H,1-4H3;1-2H3.
What are the key properties of CID 166548748?
CID 166548748 has a molecular weight of 306.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166548748 is sourced from PubChem (CID 166548748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).