CID 20652002

C9H16BO3P — CID 20652002

IUPAC—
SMILES[B]C1C=CC(CCP(=O)(OC)OC)C1
InChIInChI=1S/C9H16BO3P/c1-12-14(11,13-2)6-5-8-3-4-9(10)7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyJDAXGZQTRRZZFC-UHFFFAOYSA-N
MW214.01 g/mol
LogP2.40
Rot. Bonds5

About CID 20652002

CID 20652002 (PubChem CID 20652002) has the molecular formula C9H16BO3P and a molecular weight of 214.01 g/mol.

Molecular Properties

Compound NameCID 20652002
PubChem CID20652002
Molecular FormulaC9H16BO3P
Molecular Weight214.01 g/mol
Exact Mass214.09
IUPAC Name—
SMILES[B]C1C=CC(CCP(=O)(OC)OC)C1
InChIInChI=1S/C9H16BO3P/c1-12-14(11,13-2)6-5-8-3-4-9(10)7-8/h3-4,8-9H,5-7H2,1-2H3
InChIKeyJDAXGZQTRRZZFC-UHFFFAOYSA-N
XLogP2.40
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.01
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 20652002?
The IUPAC name of CID 20652002 (CID 20652002) is not available.
What is the SMILES notation for CID 20652002?
The canonical SMILES for CID 20652002 is [B]C1C=CC(CCP(=O)(OC)OC)C1.
What is the InChIKey of CID 20652002?
The InChIKey is JDAXGZQTRRZZFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BO3P/c1-12-14(11,13-2)6-5-8-3-4-9(10)7-8/h3-4,8-9H,5-7H2,1-2H3.
What are the key properties of CID 20652002?
CID 20652002 has a molecular weight of 214.01 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 20652002 is sourced from PubChem (CID 20652002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).