CID 59906668

C9H17BO2 — CID 59906668

IUPAC—
SMILES[B]C1(C)CC(C)(C)C(C)(CO)O1
InChIInChI=1S/C9H17BO2/c1-7(2)5-9(4,10)12-8(7,3)6-11/h11H,5-6H2,1-4H3
InChIKeyPSCZWKFDMYZHDL-UHFFFAOYSA-N
MW168.04 g/mol
LogP1.07
Rot. Bonds1

About CID 59906668

CID 59906668 (PubChem CID 59906668) has the molecular formula C9H17BO2 and a molecular weight of 168.04 g/mol.

Molecular Properties

Compound NameCID 59906668
PubChem CID59906668
Molecular FormulaC9H17BO2
Molecular Weight168.04 g/mol
Exact Mass168.13
IUPAC Name—
SMILES[B]C1(C)CC(C)(C)C(C)(CO)O1
InChIInChI=1S/C9H17BO2/c1-7(2)5-9(4,10)12-8(7,3)6-11/h11H,5-6H2,1-4H3
InChIKeyPSCZWKFDMYZHDL-UHFFFAOYSA-N
XLogP1.07
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.04
LogP ≤ 51.07
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 59906668?
The IUPAC name of CID 59906668 (CID 59906668) is not available.
What is the SMILES notation for CID 59906668?
The canonical SMILES for CID 59906668 is [B]C1(C)CC(C)(C)C(C)(CO)O1.
What is the InChIKey of CID 59906668?
The InChIKey is PSCZWKFDMYZHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17BO2/c1-7(2)5-9(4,10)12-8(7,3)6-11/h11H,5-6H2,1-4H3.
What are the key properties of CID 59906668?
CID 59906668 has a molecular weight of 168.04 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59906668 is sourced from PubChem (CID 59906668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).