CID 59804709

C7H13BO2 — CID 59804709

IUPAC—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](CC)O1
InChIInChI=1S/C7H13BO2/c1-3-5-6(9-2)4-7(8)10-5/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyPXXXIKUXFNLPNC-FSDSQADBSA-N
MW139.99 g/mol
LogP0.69
Rot. Bonds2

About CID 59804709

CID 59804709 (PubChem CID 59804709) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 59804709
PubChem CID59804709
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name—
SMILES[B][C@H]1C[C@@H](OC)[C@@H](CC)O1
InChIInChI=1S/C7H13BO2/c1-3-5-6(9-2)4-7(8)10-5/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1
InChIKeyPXXXIKUXFNLPNC-FSDSQADBSA-N
XLogP0.69
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.99
LogP ≤ 50.69
H-Bond Donors ≤ 50
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 59804709?
The IUPAC name of CID 59804709 (CID 59804709) is not available.
What is the SMILES notation for CID 59804709?
The canonical SMILES for CID 59804709 is [B][C@H]1C[C@@H](OC)[C@@H](CC)O1.
What is the InChIKey of CID 59804709?
The InChIKey is PXXXIKUXFNLPNC-FSDSQADBSA-N. The full InChI is InChI=1S/C7H13BO2/c1-3-5-6(9-2)4-7(8)10-5/h5-7H,3-4H2,1-2H3/t5-,6-,7-/m1/s1.
What are the key properties of CID 59804709?
CID 59804709 has a molecular weight of 139.99 g/mol, XLogP of 0.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59804709 is sourced from PubChem (CID 59804709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).