1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid

C22H37O7P — CID 129117507

IUPAC1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid
SMILESCCCCCCCCCCC(OC(=O)CCc1ccc(O)c(O)c1)P(=O)(O)OCC
InChIInChI=1S/C22H37O7P/c1-3-5-6-7-8-9-10-11-12-22(30(26,27)28-4-2)29-21(25)16-14-18-13-15-19(23)20(24)17-18/h13,15,17,22-24H,3-12,14,16H2,1-2H3,(H,26,27)
InChIKeyUOTLADQKRZKYSF-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.65
Rot. Bonds16

About 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid

1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid (PubChem CID 129117507) has the molecular formula C22H37O7P and a molecular weight of 444.51 g/mol. Its IUPAC name is 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid.

Molecular Properties

Compound Name1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid
PubChem CID129117507
Molecular FormulaC22H37O7P
Molecular Weight444.51 g/mol
Exact Mass444.23
IUPAC Name1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid
SMILESCCCCCCCCCCC(OC(=O)CCc1ccc(O)c(O)c1)P(=O)(O)OCC
InChIInChI=1S/C22H37O7P/c1-3-5-6-7-8-9-10-11-12-22(30(26,27)28-4-2)29-21(25)16-14-18-13-15-19(23)20(24)17-18/h13,15,17,22-24H,3-12,14,16H2,1-2H3,(H,26,27)
InChIKeyUOTLADQKRZKYSF-UHFFFAOYSA-N
XLogP5.65
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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CID 101213174
1-(3,4-dihydroxyphenyl)-5-hydroxytetradecan-3-one
CID 14551432
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 162134258
1-(3,4-dihydroxyphenyl)decan-3-one;bis(1-(3,4-dihydroxyphenyl)dodecan-3-one);1-(3,4-dihydroxyphenyl)hexadecan-3-one;1-(3,4-dihydroxyphenyl)tetradecan-3-one;1-(3,4-dihydroxyphenyl)tridecan-3-one;1-(3,4-dihydroxyphenyl)undecan-3-one
CID 160770404
1-(3,4-dihydroxyphenyl)-5-methoxydecan-3-one
CID 24871717
(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid;[(2R)-2-dodecanoyloxy-3-phosphonooxypropyl] dodecanoate
CID 175865560
octadecyl 3-(3-tert-butyl-4-hydroxyphenyl)propanoate
CID 19979679
4-[(2R,3R)-2-butyl-3-[(3,4-dihydroxyphenyl)methyl]nonyl]benzene-1,2-diol
CID 172869127
tetradecan-4-yl 3-phenylpropanoate
CID 591386
1-(3,4-dihydroxyphenyl)pentan-3-one
CID 145234678
(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)decan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodecan-3-one;(5S)-5-hydroxy-1-(4-hydroxy-3-methoxyphenyl)tetradecan-3-one
CID 167592723
1-(3,4-dihydroxyphenyl)docos-13-en-5-one
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid?
The IUPAC name of 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid (CID 129117507) is 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid.
What is the SMILES notation for 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid?
The canonical SMILES for 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid is CCCCCCCCCCC(OC(=O)CCc1ccc(O)c(O)c1)P(=O)(O)OCC.
What is the InChIKey of 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid?
The InChIKey is UOTLADQKRZKYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37O7P/c1-3-5-6-7-8-9-10-11-12-22(30(26,27)28-4-2)29-21(25)16-14-18-13-15-19(23)20(24)17-18/h13,15,17,22-24H,3-12,14,16H2,1-2H3,(H,26,27).
What are the key properties of 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid?
1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid has a molecular weight of 444.51 g/mol, XLogP of 5.65, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dihydroxyphenyl)propanoyloxy]undecyl-ethoxyphosphinic acid is sourced from PubChem (CID 129117507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).