CID 134944998

C9H18BClO2P — CID 134944998

IUPAC—
SMILES[B-][P+](/C=C\CCCCl)(OCC)OCC
InChIInChI=1S/C9H18BClO2P/c1-3-12-14(10,13-4-2)9-7-5-6-8-11/h7,9H,3-6,8H2,1-2H3/b9-7-
InChIKeyDOIMRASTSUKOPP-CLFYSBASSA-N
MW235.48 g/mol
LogP3.52
Rot. Bonds8

About CID 134944998

CID 134944998 (PubChem CID 134944998) has the molecular formula C9H18BClO2P and a molecular weight of 235.48 g/mol.

Molecular Properties

Compound NameCID 134944998
PubChem CID134944998
Molecular FormulaC9H18BClO2P
Molecular Weight235.48 g/mol
Exact Mass235.08
IUPAC Name—
SMILES[B-][P+](/C=C\CCCCl)(OCC)OCC
InChIInChI=1S/C9H18BClO2P/c1-3-12-14(10,13-4-2)9-7-5-6-8-11/h7,9H,3-6,8H2,1-2H3/b9-7-
InChIKeyDOIMRASTSUKOPP-CLFYSBASSA-N
XLogP3.52
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.48
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 134944998?
The IUPAC name of CID 134944998 (CID 134944998) is not available.
What is the SMILES notation for CID 134944998?
The canonical SMILES for CID 134944998 is [B-][P+](/C=C\CCCCl)(OCC)OCC.
What is the InChIKey of CID 134944998?
The InChIKey is DOIMRASTSUKOPP-CLFYSBASSA-N. The full InChI is InChI=1S/C9H18BClO2P/c1-3-12-14(10,13-4-2)9-7-5-6-8-11/h7,9H,3-6,8H2,1-2H3/b9-7-.
What are the key properties of CID 134944998?
CID 134944998 has a molecular weight of 235.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 134944998 is sourced from PubChem (CID 134944998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).