CID 157453509

C9H12BO2P — CID 157453509

IUPAC—
SMILES[B]PCCCC1=C(C)C(=C)OC1=O
InChIInChI=1S/C9H12BO2P/c1-6-7(2)12-9(11)8(6)4-3-5-13-10/h13H,2-5H2,1H3
InChIKeyMARCUNVTTBJMQE-UHFFFAOYSA-N
MW193.98 g/mol
LogP1.92
Rot. Bonds4

About CID 157453509

CID 157453509 (PubChem CID 157453509) has the molecular formula C9H12BO2P and a molecular weight of 193.98 g/mol.

Molecular Properties

Compound NameCID 157453509
PubChem CID157453509
Molecular FormulaC9H12BO2P
Molecular Weight193.98 g/mol
Exact Mass194.07
IUPAC Name—
SMILES[B]PCCCC1=C(C)C(=C)OC1=O
InChIInChI=1S/C9H12BO2P/c1-6-7(2)12-9(11)8(6)4-3-5-13-10/h13H,2-5H2,1H3
InChIKeyMARCUNVTTBJMQE-UHFFFAOYSA-N
XLogP1.92
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.98
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 157453509?
The IUPAC name of CID 157453509 (CID 157453509) is not available.
What is the SMILES notation for CID 157453509?
The canonical SMILES for CID 157453509 is [B]PCCCC1=C(C)C(=C)OC1=O.
What is the InChIKey of CID 157453509?
The InChIKey is MARCUNVTTBJMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BO2P/c1-6-7(2)12-9(11)8(6)4-3-5-13-10/h13H,2-5H2,1H3.
What are the key properties of CID 157453509?
CID 157453509 has a molecular weight of 193.98 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157453509 is sourced from PubChem (CID 157453509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).