CID 159980627

C11H21BO2 — CID 159980627

IUPAC—
SMILES[B][C@@H]1O[C@@](CC)(CCC)C(C)[C@@H]1OC
InChIInChI=1S/C11H21BO2/c1-5-7-11(6-2)8(3)9(13-4)10(12)14-11/h8-10H,5-7H2,1-4H3/t8?,9-,10+,11-/m0/s1
InChIKeyNUENEXSOUVVXNI-GYIHNLGQSA-N
MW196.10 g/mol
LogP2.11
Rot. Bonds4

About CID 159980627

CID 159980627 (PubChem CID 159980627) has the molecular formula C11H21BO2 and a molecular weight of 196.10 g/mol.

Molecular Properties

Compound NameCID 159980627
PubChem CID159980627
Molecular FormulaC11H21BO2
Molecular Weight196.10 g/mol
Exact Mass196.16
IUPAC Name—
SMILES[B][C@@H]1O[C@@](CC)(CCC)C(C)[C@@H]1OC
InChIInChI=1S/C11H21BO2/c1-5-7-11(6-2)8(3)9(13-4)10(12)14-11/h8-10H,5-7H2,1-4H3/t8?,9-,10+,11-/m0/s1
InChIKeyNUENEXSOUVVXNI-GYIHNLGQSA-N
XLogP2.11
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.10
LogP ≤ 52.11
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 159980627?
The IUPAC name of CID 159980627 (CID 159980627) is not available.
What is the SMILES notation for CID 159980627?
The canonical SMILES for CID 159980627 is [B][C@@H]1O[C@@](CC)(CCC)C(C)[C@@H]1OC.
What is the InChIKey of CID 159980627?
The InChIKey is NUENEXSOUVVXNI-GYIHNLGQSA-N. The full InChI is InChI=1S/C11H21BO2/c1-5-7-11(6-2)8(3)9(13-4)10(12)14-11/h8-10H,5-7H2,1-4H3/t8?,9-,10+,11-/m0/s1.
What are the key properties of CID 159980627?
CID 159980627 has a molecular weight of 196.10 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159980627 is sourced from PubChem (CID 159980627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).