CID 176571049

C10H19BO — CID 176571049

IUPAC—
SMILES[B]CCCC(CC)C(=C)OCC
InChIInChI=1S/C10H19BO/c1-4-10(7-6-8-11)9(3)12-5-2/h10H,3-8H2,1-2H3
InChIKeyOEKNMELFXDZGRE-UHFFFAOYSA-N
MW166.07 g/mol
LogP2.93
Rot. Bonds7

About CID 176571049

CID 176571049 (PubChem CID 176571049) has the molecular formula C10H19BO and a molecular weight of 166.07 g/mol.

Molecular Properties

Compound NameCID 176571049
PubChem CID176571049
Molecular FormulaC10H19BO
Molecular Weight166.07 g/mol
Exact Mass166.15
IUPAC Name—
SMILES[B]CCCC(CC)C(=C)OCC
InChIInChI=1S/C10H19BO/c1-4-10(7-6-8-11)9(3)12-5-2/h10H,3-8H2,1-2H3
InChIKeyOEKNMELFXDZGRE-UHFFFAOYSA-N
XLogP2.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.07
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176571049?
The IUPAC name of CID 176571049 (CID 176571049) is not available.
What is the SMILES notation for CID 176571049?
The canonical SMILES for CID 176571049 is [B]CCCC(CC)C(=C)OCC.
What is the InChIKey of CID 176571049?
The InChIKey is OEKNMELFXDZGRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19BO/c1-4-10(7-6-8-11)9(3)12-5-2/h10H,3-8H2,1-2H3.
What are the key properties of CID 176571049?
CID 176571049 has a molecular weight of 166.07 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176571049 is sourced from PubChem (CID 176571049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).