1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane

C23H41O3P — CID 57153701

IUPAC1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane
SMILESC=C(OCC)C1CCCC(C(=C)OCC)CCCP(C(=C)OCC)CCC1
InChIInChI=1S/C23H41O3P/c1-7-24-19(4)22-13-10-14-23(20(5)25-8-2)16-12-18-27(17-11-15-22)21(6)26-9-3/h22-23H,4-18H2,1-3H3
InChIKeyDKRNXQNQBFMLKH-UHFFFAOYSA-N
MW396.55 g/mol
LogP7.05
Rot. Bonds9

About 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane

1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane (PubChem CID 57153701) has the molecular formula C23H41O3P and a molecular weight of 396.55 g/mol. Its IUPAC name is 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane.

Molecular Properties

Compound Name1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane
PubChem CID57153701
Molecular FormulaC23H41O3P
Molecular Weight396.55 g/mol
Exact Mass396.28
IUPAC Name1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane
SMILESC=C(OCC)C1CCCC(C(=C)OCC)CCCP(C(=C)OCC)CCC1
InChIInChI=1S/C23H41O3P/c1-7-24-19(4)22-13-10-14-23(20(5)25-8-2)16-12-18-27(17-11-15-22)21(6)26-9-3/h22-23H,4-18H2,1-3H3
InChIKeyDKRNXQNQBFMLKH-UHFFFAOYSA-N
XLogP7.05
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.55
LogP ≤ 57.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane?
The IUPAC name of 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane (CID 57153701) is 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane.
What is the SMILES notation for 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane?
The canonical SMILES for 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane is C=C(OCC)C1CCCC(C(=C)OCC)CCCP(C(=C)OCC)CCC1.
What is the InChIKey of 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane?
The InChIKey is DKRNXQNQBFMLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41O3P/c1-7-24-19(4)22-13-10-14-23(20(5)25-8-2)16-12-18-27(17-11-15-22)21(6)26-9-3/h22-23H,4-18H2,1-3H3.
What are the key properties of 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane?
1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane has a molecular weight of 396.55 g/mol, XLogP of 7.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5,9-tris(1-ethoxyethenyl)-phosphacyclododecane is sourced from PubChem (CID 57153701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).