1-butan-2-yl-phosphacyclododecane

C15H31P — CID 67699798

IUPAC1-butan-2-yl-phosphacyclododecane
SMILESCCC(C)P1CCCCCCCCCCC1
InChIInChI=1S/C15H31P/c1-3-15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h15H,3-14H2,1-2H3
InChIKeyGQCURSROHXXMIY-UHFFFAOYSA-N
MW242.39 g/mol
LogP5.79
Rot. Bonds2

About 1-butan-2-yl-phosphacyclododecane

1-butan-2-yl-phosphacyclododecane (PubChem CID 67699798) has the molecular formula C15H31P and a molecular weight of 242.39 g/mol. Its IUPAC name is 1-butan-2-yl-phosphacyclododecane.

Molecular Properties

Compound Name1-butan-2-yl-phosphacyclododecane
PubChem CID67699798
Molecular FormulaC15H31P
Molecular Weight242.39 g/mol
Exact Mass242.22
IUPAC Name1-butan-2-yl-phosphacyclododecane
SMILESCCC(C)P1CCCCCCCCCCC1
InChIInChI=1S/C15H31P/c1-3-15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h15H,3-14H2,1-2H3
InChIKeyGQCURSROHXXMIY-UHFFFAOYSA-N
XLogP5.79
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-phosphacyclododecane?
The IUPAC name of 1-butan-2-yl-phosphacyclododecane (CID 67699798) is 1-butan-2-yl-phosphacyclododecane.
What is the SMILES notation for 1-butan-2-yl-phosphacyclododecane?
The canonical SMILES for 1-butan-2-yl-phosphacyclododecane is CCC(C)P1CCCCCCCCCCC1.
What is the InChIKey of 1-butan-2-yl-phosphacyclododecane?
The InChIKey is GQCURSROHXXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31P/c1-3-15(2)16-13-11-9-7-5-4-6-8-10-12-14-16/h15H,3-14H2,1-2H3.
What are the key properties of 1-butan-2-yl-phosphacyclododecane?
1-butan-2-yl-phosphacyclododecane has a molecular weight of 242.39 g/mol, XLogP of 5.79, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-phosphacyclododecane is sourced from PubChem (CID 67699798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).