3-ditert-butylphosphorylcycloheptan-1-one

C15H29O2P — CID 101487440

IUPAC3-ditert-butylphosphorylcycloheptan-1-one
SMILESCC(C)(C)P(=O)(C1CCCCC(=O)C1)C(C)(C)C
InChIInChI=1S/C15H29O2P/c1-14(2,3)18(17,15(4,5)6)13-10-8-7-9-12(16)11-13/h13H,7-11H2,1-6H3
InChIKeyQOXNAGXVQLVKQJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP4.85
Rot. Bonds1

About 3-ditert-butylphosphorylcycloheptan-1-one

3-ditert-butylphosphorylcycloheptan-1-one (PubChem CID 101487440) has the molecular formula C15H29O2P and a molecular weight of 272.37 g/mol. Its IUPAC name is 3-ditert-butylphosphorylcycloheptan-1-one.

Molecular Properties

Compound Name3-ditert-butylphosphorylcycloheptan-1-one
PubChem CID101487440
Molecular FormulaC15H29O2P
Molecular Weight272.37 g/mol
Exact Mass272.19
IUPAC Name3-ditert-butylphosphorylcycloheptan-1-one
SMILESCC(C)(C)P(=O)(C1CCCCC(=O)C1)C(C)(C)C
InChIInChI=1S/C15H29O2P/c1-14(2,3)18(17,15(4,5)6)13-10-8-7-9-12(16)11-13/h13H,7-11H2,1-6H3
InChIKeyQOXNAGXVQLVKQJ-UHFFFAOYSA-N
XLogP4.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ditert-butylphosphorylcycloheptan-1-one?
The IUPAC name of 3-ditert-butylphosphorylcycloheptan-1-one (CID 101487440) is 3-ditert-butylphosphorylcycloheptan-1-one.
What is the SMILES notation for 3-ditert-butylphosphorylcycloheptan-1-one?
The canonical SMILES for 3-ditert-butylphosphorylcycloheptan-1-one is CC(C)(C)P(=O)(C1CCCCC(=O)C1)C(C)(C)C.
What is the InChIKey of 3-ditert-butylphosphorylcycloheptan-1-one?
The InChIKey is QOXNAGXVQLVKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29O2P/c1-14(2,3)18(17,15(4,5)6)13-10-8-7-9-12(16)11-13/h13H,7-11H2,1-6H3.
What are the key properties of 3-ditert-butylphosphorylcycloheptan-1-one?
3-ditert-butylphosphorylcycloheptan-1-one has a molecular weight of 272.37 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ditert-butylphosphorylcycloheptan-1-one is sourced from PubChem (CID 101487440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).