3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene

C17H27O4P — CID 11526775

IUPAC3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
SMILESCCOP(=O)(C=C(CC)CCOCc1ccccc1)OCC
InChIInChI=1S/C17H27O4P/c1-4-16(15-22(18,20-5-2)21-6-3)12-13-19-14-17-10-8-7-9-11-17/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeySXPKQZSPDZPCAK-UHFFFAOYSA-N
MW326.37 g/mol
LogP5.15
Rot. Bonds11

About 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene

3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene (PubChem CID 11526775) has the molecular formula C17H27O4P and a molecular weight of 326.37 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
PubChem CID11526775
Molecular FormulaC17H27O4P
Molecular Weight326.37 g/mol
Exact Mass326.16
IUPAC Name3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene
SMILESCCOP(=O)(C=C(CC)CCOCc1ccccc1)OCC
InChIInChI=1S/C17H27O4P/c1-4-16(15-22(18,20-5-2)21-6-3)12-13-19-14-17-10-8-7-9-11-17/h7-11,15H,4-6,12-14H2,1-3H3
InChIKeySXPKQZSPDZPCAK-UHFFFAOYSA-N
XLogP5.15
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.37
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-phenylmethoxyhexane-3,4-dione
CID 561127
(1S)-1-diethoxyphosphoryl-3-phenylmethoxypropan-1-ol
CID 134942131
(E)-3-methyl-5-phenylmethoxypent-2-enoic acid
CID 101149909
(Z)-5-hydroxy-1-phenylmethoxyhept-4-en-3-one
CID 58700020
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
[(Z)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 5357177
[(E)-1-chloro-2-diethoxyphosphorylethenyl]benzene
CID 92533089
2-diethoxyphosphorylprop-2-enoxymethylbenzene
CID 11129808
benzyl dihydrogen phosphate;ethoxyethane
CID 67119526
phenylmethoxymethylbenzene;phosphoric acid
CID 141118417
3-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]propanoic acid
CID 14462373
3-[2-(2-phenylmethoxyethoxy)ethoxy]propanoic acid
CID 14462372

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene?
The IUPAC name of 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene (CID 11526775) is 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene.
What is the SMILES notation for 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene?
The canonical SMILES for 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene is CCOP(=O)(C=C(CC)CCOCc1ccccc1)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene?
The InChIKey is SXPKQZSPDZPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27O4P/c1-4-16(15-22(18,20-5-2)21-6-3)12-13-19-14-17-10-8-7-9-11-17/h7-11,15H,4-6,12-14H2,1-3H3.
What are the key properties of 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene?
3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene has a molecular weight of 326.37 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethylidene)pentoxymethylbenzene is sourced from PubChem (CID 11526775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).