CID 58183670

C9H16BO2 — CID 58183670

IUPAC—
SMILESCC1CC[B]C2CCCC2(O)O1
InChIInChI=1S/C9H16BO2/c1-7-4-6-10-8-3-2-5-9(8,11)12-7/h7-8,11H,2-6H2,1H3
InChIKeyWGBIPUWXSAEASY-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.58
Rot. Bonds

About CID 58183670

CID 58183670 (PubChem CID 58183670) has the molecular formula C9H16BO2 and a molecular weight of 167.04 g/mol.

Molecular Properties

Compound NameCID 58183670
PubChem CID58183670
Molecular FormulaC9H16BO2
Molecular Weight167.04 g/mol
Exact Mass167.12
IUPAC Name—
SMILESCC1CC[B]C2CCCC2(O)O1
InChIInChI=1S/C9H16BO2/c1-7-4-6-10-8-3-2-5-9(8,11)12-7/h7-8,11H,2-6H2,1H3
InChIKeyWGBIPUWXSAEASY-UHFFFAOYSA-N
XLogP1.58
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.04
LogP ≤ 51.58
H-Bond Donors ≤ 51
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 58183670?
The IUPAC name of CID 58183670 (CID 58183670) is not available.
What is the SMILES notation for CID 58183670?
The canonical SMILES for CID 58183670 is CC1CC[B]C2CCCC2(O)O1.
What is the InChIKey of CID 58183670?
The InChIKey is WGBIPUWXSAEASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BO2/c1-7-4-6-10-8-3-2-5-9(8,11)12-7/h7-8,11H,2-6H2,1H3.
What are the key properties of CID 58183670?
CID 58183670 has a molecular weight of 167.04 g/mol, XLogP of 1.58, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58183670 is sourced from PubChem (CID 58183670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).