CID 156644862

C11H23BO2 — CID 156644862

IUPAC—
SMILESCC(C)(O)C(C)(C)O.[B]/C=C/C(C)C
InChIInChI=1S/C6H14O2.C5H9B/c1-5(2,7)6(3,4)8;1-5(2)3-4-6/h7-8H,1-4H3;3-5H,1-2H3/b;4-3+
InChIKeyWNDKRNCIAYSEAR-SCBDLNNBSA-N
MW198.12 g/mol
LogP1.85
Rot. Bonds2

About CID 156644862

CID 156644862 (PubChem CID 156644862) has the molecular formula C11H23BO2 and a molecular weight of 198.12 g/mol.

Molecular Properties

Compound NameCID 156644862
PubChem CID156644862
Molecular FormulaC11H23BO2
Molecular Weight198.12 g/mol
Exact Mass198.18
IUPAC Name—
SMILESCC(C)(O)C(C)(C)O.[B]/C=C/C(C)C
InChIInChI=1S/C6H14O2.C5H9B/c1-5(2,7)6(3,4)8;1-5(2)3-4-6/h7-8H,1-4H3;3-5H,1-2H3/b;4-3+
InChIKeyWNDKRNCIAYSEAR-SCBDLNNBSA-N
XLogP1.85
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.12
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 156644862?
The IUPAC name of CID 156644862 (CID 156644862) is not available.
What is the SMILES notation for CID 156644862?
The canonical SMILES for CID 156644862 is CC(C)(O)C(C)(C)O.[B]/C=C/C(C)C.
What is the InChIKey of CID 156644862?
The InChIKey is WNDKRNCIAYSEAR-SCBDLNNBSA-N. The full InChI is InChI=1S/C6H14O2.C5H9B/c1-5(2,7)6(3,4)8;1-5(2)3-4-6/h7-8H,1-4H3;3-5H,1-2H3/b;4-3+.
What are the key properties of CID 156644862?
CID 156644862 has a molecular weight of 198.12 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156644862 is sourced from PubChem (CID 156644862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).