[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate

C19H29O7P — CID 161103622

IUPAC[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
SMILESCCOP(=O)(OCC)OCCCCCC(=O)c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C19H29O7P/c1-5-23-27(22,24-6-2)25-13-9-7-8-10-18(21)17-12-11-15(3)14-19(17)26-16(4)20/h11-12,14H,5-10,13H2,1-4H3
InChIKeyAEPHCDUJPAANEJ-UHFFFAOYSA-N
MW400.41 g/mol
LogP4.86
Rot. Bonds13

About [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate

[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate (PubChem CID 161103622) has the molecular formula C19H29O7P and a molecular weight of 400.41 g/mol. Its IUPAC name is [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate.

Molecular Properties

Compound Name[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
PubChem CID161103622
Molecular FormulaC19H29O7P
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
SMILESCCOP(=O)(OCC)OCCCCCC(=O)c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C19H29O7P/c1-5-23-27(22,24-6-2)25-13-9-7-8-10-18(21)17-12-11-15(3)14-19(17)26-16(4)20/h11-12,14H,5-10,13H2,1-4H3
InChIKeyAEPHCDUJPAANEJ-UHFFFAOYSA-N
XLogP4.86
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate?
The IUPAC name of [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate (CID 161103622) is [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate.
What is the SMILES notation for [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate?
The canonical SMILES for [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate is CCOP(=O)(OCC)OCCCCCC(=O)c1ccc(C)cc1OC(C)=O.
What is the InChIKey of [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate?
The InChIKey is AEPHCDUJPAANEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29O7P/c1-5-23-27(22,24-6-2)25-13-9-7-8-10-18(21)17-12-11-15(3)14-19(17)26-16(4)20/h11-12,14H,5-10,13H2,1-4H3.
What are the key properties of [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate?
[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate has a molecular weight of 400.41 g/mol, XLogP of 4.86, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate is sourced from PubChem (CID 161103622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).