CID 91218140

C11H22BNO3 — CID 91218140

IUPAC—
SMILESCCN(CCC=O)C(=O)OC(C)(C)C.[B]C
InChIInChI=1S/C10H19NO3.CH3B/c1-5-11(7-6-8-12)9(13)14-10(2,3)4;1-2/h8H,5-7H2,1-4H3;1H3
InChIKeyRERAQVQEJIPKMU-UHFFFAOYSA-N
MW227.11 g/mol
LogP2.04
Rot. Bonds4

About CID 91218140

CID 91218140 (PubChem CID 91218140) has the molecular formula C11H22BNO3 and a molecular weight of 227.11 g/mol.

Molecular Properties

Compound NameCID 91218140
PubChem CID91218140
Molecular FormulaC11H22BNO3
Molecular Weight227.11 g/mol
Exact Mass227.17
IUPAC Name—
SMILESCCN(CCC=O)C(=O)OC(C)(C)C.[B]C
InChIInChI=1S/C10H19NO3.CH3B/c1-5-11(7-6-8-12)9(13)14-10(2,3)4;1-2/h8H,5-7H2,1-4H3;1H3
InChIKeyRERAQVQEJIPKMU-UHFFFAOYSA-N
XLogP2.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 91218140?
The IUPAC name of CID 91218140 (CID 91218140) is not available.
What is the SMILES notation for CID 91218140?
The canonical SMILES for CID 91218140 is CCN(CCC=O)C(=O)OC(C)(C)C.[B]C.
What is the InChIKey of CID 91218140?
The InChIKey is RERAQVQEJIPKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3.CH3B/c1-5-11(7-6-8-12)9(13)14-10(2,3)4;1-2/h8H,5-7H2,1-4H3;1H3.
What are the key properties of CID 91218140?
CID 91218140 has a molecular weight of 227.11 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 91218140 is sourced from PubChem (CID 91218140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).