CID 160651771

C12H22BO — CID 160651771

IUPAC—
SMILESCC.CC.CCC(=O)C1=CCC=C1.[B]
InChIInChI=1S/C8H10O.2C2H6.B/c1-2-8(9)7-5-3-4-6-7;2*1-2;/h3,5-6H,2,4H2,1H3;2*1-2H3;
InChIKeyCMEKOZGFZYCVSH-UHFFFAOYSA-N
MW193.12 g/mol
LogP3.52
Rot. Bonds2

About CID 160651771

CID 160651771 (PubChem CID 160651771) has the molecular formula C12H22BO and a molecular weight of 193.12 g/mol.

Molecular Properties

Compound NameCID 160651771
PubChem CID160651771
Molecular FormulaC12H22BO
Molecular Weight193.12 g/mol
Exact Mass193.18
IUPAC Name—
SMILESCC.CC.CCC(=O)C1=CCC=C1.[B]
InChIInChI=1S/C8H10O.2C2H6.B/c1-2-8(9)7-5-3-4-6-7;2*1-2;/h3,5-6H,2,4H2,1H3;2*1-2H3;
InChIKeyCMEKOZGFZYCVSH-UHFFFAOYSA-N
XLogP3.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.12
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 160651771?
The IUPAC name of CID 160651771 (CID 160651771) is not available.
What is the SMILES notation for CID 160651771?
The canonical SMILES for CID 160651771 is CC.CC.CCC(=O)C1=CCC=C1.[B].
What is the InChIKey of CID 160651771?
The InChIKey is CMEKOZGFZYCVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O.2C2H6.B/c1-2-8(9)7-5-3-4-6-7;2*1-2;/h3,5-6H,2,4H2,1H3;2*1-2H3;.
What are the key properties of CID 160651771?
CID 160651771 has a molecular weight of 193.12 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160651771 is sourced from PubChem (CID 160651771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).