6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one

C17H29OP — CID 58051228

IUPAC6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one
SMILESCC(C)(C)P1C2(CCCC2)CC(=O)CC12CCCC2
InChIInChI=1S/C17H29OP/c1-15(2,3)19-16(8-4-5-9-16)12-14(18)13-17(19)10-6-7-11-17/h4-13H2,1-3H3
InChIKeyLBLKTNAAESTAAC-UHFFFAOYSA-N
MW280.39 g/mol
LogP5.26
Rot. Bonds

About 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one

6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one (PubChem CID 58051228) has the molecular formula C17H29OP and a molecular weight of 280.39 g/mol. Its IUPAC name is 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one.

Molecular Properties

Compound Name6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one
PubChem CID58051228
Molecular FormulaC17H29OP
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one
SMILESCC(C)(C)P1C2(CCCC2)CC(=O)CC12CCCC2
InChIInChI=1S/C17H29OP/c1-15(2,3)19-16(8-4-5-9-16)12-14(18)13-17(19)10-6-7-11-17/h4-13H2,1-3H3
InChIKeyLBLKTNAAESTAAC-UHFFFAOYSA-N
XLogP5.26
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.39
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one?
The IUPAC name of 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one (CID 58051228) is 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one.
What is the SMILES notation for 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one?
The canonical SMILES for 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one is CC(C)(C)P1C2(CCCC2)CC(=O)CC12CCCC2.
What is the InChIKey of 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one?
The InChIKey is LBLKTNAAESTAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29OP/c1-15(2,3)19-16(8-4-5-9-16)12-14(18)13-17(19)10-6-7-11-17/h4-13H2,1-3H3.
What are the key properties of 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one?
6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one has a molecular weight of 280.39 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-6-phosphadispiro[4.1.47.35]tetradecan-13-one is sourced from PubChem (CID 58051228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).