CID 152967481

C6H9BO3 — CID 152967481

IUPAC—
SMILES[B][C@H]1CC(O)=C(COC)O1
InChIInChI=1S/C6H9BO3/c1-9-3-5-4(8)2-6(7)10-5/h6,8H,2-3H2,1H3/t6-/m1/s1
InChIKeyPLNVUZYZAYJTAE-ZCFIWIBFSA-N
MW139.95 g/mol
LogP0.32
Rot. Bonds2

About CID 152967481

CID 152967481 (PubChem CID 152967481) has the molecular formula C6H9BO3 and a molecular weight of 139.95 g/mol.

Molecular Properties

Compound NameCID 152967481
PubChem CID152967481
Molecular FormulaC6H9BO3
Molecular Weight139.95 g/mol
Exact Mass140.06
IUPAC Name—
SMILES[B][C@H]1CC(O)=C(COC)O1
InChIInChI=1S/C6H9BO3/c1-9-3-5-4(8)2-6(7)10-5/h6,8H,2-3H2,1H3/t6-/m1/s1
InChIKeyPLNVUZYZAYJTAE-ZCFIWIBFSA-N
XLogP0.32
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.95
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 152967481?
The IUPAC name of CID 152967481 (CID 152967481) is not available.
What is the SMILES notation for CID 152967481?
The canonical SMILES for CID 152967481 is [B][C@H]1CC(O)=C(COC)O1.
What is the InChIKey of CID 152967481?
The InChIKey is PLNVUZYZAYJTAE-ZCFIWIBFSA-N. The full InChI is InChI=1S/C6H9BO3/c1-9-3-5-4(8)2-6(7)10-5/h6,8H,2-3H2,1H3/t6-/m1/s1.
What are the key properties of CID 152967481?
CID 152967481 has a molecular weight of 139.95 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 152967481 is sourced from PubChem (CID 152967481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).