CID 89196505

C11H21BO2 — CID 89196505

IUPAC—
SMILES[B]C(C)(C)C(=O)C(C)OCCC(C)C
InChIInChI=1S/C11H21BO2/c1-8(2)6-7-14-9(3)10(13)11(4,5)12/h8-9H,6-7H2,1-5H3
InChIKeyXADCVHJERJNEMF-UHFFFAOYSA-N
MW196.10 g/mol
LogP2.37
Rot. Bonds6

About CID 89196505

CID 89196505 (PubChem CID 89196505) has the molecular formula C11H21BO2 and a molecular weight of 196.10 g/mol.

Molecular Properties

Compound NameCID 89196505
PubChem CID89196505
Molecular FormulaC11H21BO2
Molecular Weight196.10 g/mol
Exact Mass196.16
IUPAC Name—
SMILES[B]C(C)(C)C(=O)C(C)OCCC(C)C
InChIInChI=1S/C11H21BO2/c1-8(2)6-7-14-9(3)10(13)11(4,5)12/h8-9H,6-7H2,1-5H3
InChIKeyXADCVHJERJNEMF-UHFFFAOYSA-N
XLogP2.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 52.37
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 89196505?
The IUPAC name of CID 89196505 (CID 89196505) is not available.
What is the SMILES notation for CID 89196505?
The canonical SMILES for CID 89196505 is [B]C(C)(C)C(=O)C(C)OCCC(C)C.
What is the InChIKey of CID 89196505?
The InChIKey is XADCVHJERJNEMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BO2/c1-8(2)6-7-14-9(3)10(13)11(4,5)12/h8-9H,6-7H2,1-5H3.
What are the key properties of CID 89196505?
CID 89196505 has a molecular weight of 196.10 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89196505 is sourced from PubChem (CID 89196505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).