3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate

C22H27O4P — CID 101262624

IUPAC3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCCCCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27O4P/c1-2-25-21(23)18-22(24)26-16-10-5-11-17-27(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3
InChIKeyYXGWMOBORRKFSL-UHFFFAOYSA-N
MW386.43 g/mol
LogP3.79
Rot. Bonds11

About 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate

3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate (PubChem CID 101262624) has the molecular formula C22H27O4P and a molecular weight of 386.43 g/mol. Its IUPAC name is 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate.

Molecular Properties

Compound Name3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate
PubChem CID101262624
Molecular FormulaC22H27O4P
Molecular Weight386.43 g/mol
Exact Mass386.16
IUPAC Name3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate
SMILESCCOC(=O)CC(=O)OCCCCCP(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H27O4P/c1-2-25-21(23)18-22(24)26-16-10-5-11-17-27(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3
InChIKeyYXGWMOBORRKFSL-UHFFFAOYSA-N
XLogP3.79
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate?
The IUPAC name of 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate (CID 101262624) is 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate.
What is the SMILES notation for 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate?
The canonical SMILES for 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate is CCOC(=O)CC(=O)OCCCCCP(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate?
The InChIKey is YXGWMOBORRKFSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27O4P/c1-2-25-21(23)18-22(24)26-16-10-5-11-17-27(19-12-6-3-7-13-19)20-14-8-4-9-15-20/h3-4,6-9,12-15H,2,5,10-11,16-18H2,1H3.
What are the key properties of 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate?
3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate has a molecular weight of 386.43 g/mol, XLogP of 3.79, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(5-diphenylphosphanylpentyl) 1-O-ethyl propanedioate is sourced from PubChem (CID 101262624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).