CID 20677838

C7H13BO2 — CID 20677838

IUPAC—
SMILES[B]C1OC(COC)CC1C
InChIInChI=1S/C7H13BO2/c1-5-3-6(4-9-2)10-7(5)8/h5-7H,3-4H2,1-2H3
InChIKeyMTMORTSHLVPDGQ-UHFFFAOYSA-N
MW139.99 g/mol
LogP0.55
Rot. Bonds2

About CID 20677838

CID 20677838 (PubChem CID 20677838) has the molecular formula C7H13BO2 and a molecular weight of 139.99 g/mol.

Molecular Properties

Compound NameCID 20677838
PubChem CID20677838
Molecular FormulaC7H13BO2
Molecular Weight139.99 g/mol
Exact Mass140.10
IUPAC Name—
SMILES[B]C1OC(COC)CC1C
InChIInChI=1S/C7H13BO2/c1-5-3-6(4-9-2)10-7(5)8/h5-7H,3-4H2,1-2H3
InChIKeyMTMORTSHLVPDGQ-UHFFFAOYSA-N
XLogP0.55
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 ≤ 50.55
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 20677838?
The IUPAC name of CID 20677838 (CID 20677838) is not available.
What is the SMILES notation for CID 20677838?
The canonical SMILES for CID 20677838 is [B]C1OC(COC)CC1C.
What is the InChIKey of CID 20677838?
The InChIKey is MTMORTSHLVPDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13BO2/c1-5-3-6(4-9-2)10-7(5)8/h5-7H,3-4H2,1-2H3.
What are the key properties of CID 20677838?
CID 20677838 has a molecular weight of 139.99 g/mol, XLogP of 0.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20677838 is sourced from PubChem (CID 20677838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).