CID 58183566

C9H16BO2 — CID 58183566

IUPAC—
SMILESCC1[B]C2CCCC2(O)OCC1
InChIInChI=1S/C9H16BO2/c1-7-4-6-12-9(11)5-2-3-8(9)10-7/h7-8,11H,2-6H2,1H3
InChIKeyFDKZGOVIARMQRK-UHFFFAOYSA-N
MW167.04 g/mol
LogP1.58
Rot. Bonds

About CID 58183566

CID 58183566 (PubChem CID 58183566) has the molecular formula C9H16BO2 and a molecular weight of 167.04 g/mol.

Molecular Properties

Compound NameCID 58183566
PubChem CID58183566
Molecular FormulaC9H16BO2
Molecular Weight167.04 g/mol
Exact Mass167.12
IUPAC Name—
SMILESCC1[B]C2CCCC2(O)OCC1
InChIInChI=1S/C9H16BO2/c1-7-4-6-12-9(11)5-2-3-8(9)10-7/h7-8,11H,2-6H2,1H3
InChIKeyFDKZGOVIARMQRK-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 58183566?
The IUPAC name of CID 58183566 (CID 58183566) is not available.
What is the SMILES notation for CID 58183566?
The canonical SMILES for CID 58183566 is CC1[B]C2CCCC2(O)OCC1.
What is the InChIKey of CID 58183566?
The InChIKey is FDKZGOVIARMQRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BO2/c1-7-4-6-12-9(11)5-2-3-8(9)10-7/h7-8,11H,2-6H2,1H3.
What are the key properties of CID 58183566?
CID 58183566 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 58183566 is sourced from PubChem (CID 58183566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).