CID 89169908

C12H21BO2 — CID 89169908

IUPAC—
SMILES[B]C(=O)CCC(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C12H21BO2/c1-9(14)12(4,5)8-11(2,3)7-6-10(13)15/h6-8H2,1-5H3
InChIKeyMKFUHCWQWCUWCX-UHFFFAOYSA-N
MW208.11 g/mol
LogP2.49
Rot. Bonds6

About CID 89169908

CID 89169908 (PubChem CID 89169908) has the molecular formula C12H21BO2 and a molecular weight of 208.11 g/mol.

Molecular Properties

Compound NameCID 89169908
PubChem CID89169908
Molecular FormulaC12H21BO2
Molecular Weight208.11 g/mol
Exact Mass208.16
IUPAC Name—
SMILES[B]C(=O)CCC(C)(C)CC(C)(C)C(C)=O
InChIInChI=1S/C12H21BO2/c1-9(14)12(4,5)8-11(2,3)7-6-10(13)15/h6-8H2,1-5H3
InChIKeyMKFUHCWQWCUWCX-UHFFFAOYSA-N
XLogP2.49
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.11
LogP ≤ 52.49
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 89169908?
The IUPAC name of CID 89169908 (CID 89169908) is not available.
What is the SMILES notation for CID 89169908?
The canonical SMILES for CID 89169908 is [B]C(=O)CCC(C)(C)CC(C)(C)C(C)=O.
What is the InChIKey of CID 89169908?
The InChIKey is MKFUHCWQWCUWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BO2/c1-9(14)12(4,5)8-11(2,3)7-6-10(13)15/h6-8H2,1-5H3.
What are the key properties of CID 89169908?
CID 89169908 has a molecular weight of 208.11 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89169908 is sourced from PubChem (CID 89169908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).