2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid

C19H39O10P — CID 162088918

IUPAC2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid
SMILESC=CCOCC(COCCC(C)C)OCC(COCCP(=O)(O)O)OCC(O)CO
InChIInChI=1S/C19H39O10P/c1-4-6-25-12-18(13-26-7-5-16(2)3)29-15-19(28-11-17(21)10-20)14-27-8-9-30(22,23)24/h4,16-21H,1,5-15H2,2-3H3,(H2,22,23,24)
InChIKeyHUQGVDGHGNGFOB-UHFFFAOYSA-N
MW458.49 g/mol
LogP0.57
Rot. Bonds21

About 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid

2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid (PubChem CID 162088918) has the molecular formula C19H39O10P and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid
PubChem CID162088918
Molecular FormulaC19H39O10P
Molecular Weight458.49 g/mol
Exact Mass458.23
IUPAC Name2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid
SMILESC=CCOCC(COCCC(C)C)OCC(COCCP(=O)(O)O)OCC(O)CO
InChIInChI=1S/C19H39O10P/c1-4-6-25-12-18(13-26-7-5-16(2)3)29-15-19(28-11-17(21)10-20)14-27-8-9-30(22,23)24/h4,16-21H,1,5-15H2,2-3H3,(H2,22,23,24)
InChIKeyHUQGVDGHGNGFOB-UHFFFAOYSA-N
XLogP0.57
TPSA144.14 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[ethenyl(ethoxy)phosphoryl]oxyethane;1-(1-ethoxyethoxy)-3-[1-(1-ethoxyethoxy)-3-(3-methylbutoxy)propan-2-yl]oxypropan-2-ol;3-[1-[2-[ethoxy(methyl)phosphoryl]ethoxy]-3-(3-methylbutoxy)propan-2-yl]oxypropane-1,2-diol;3-[1-hydroxy-3-(3-methylbutoxy)propan-2-yl]oxypropane-1,2-diol;hydrochloride
CID 161414986
3-[1-(2-hydroxy-3-prop-2-enoxypropoxy)-3-prop-2-enoxypropan-2-yl]oxypropane-1,2-diol
CID 88980935
bis(phosphoryl trichloride);3-prop-2-enoxypropane-1,2-diol
CID 174422738
2-(2-hydroxy-3-prop-2-enoxypropoxy)propane-1,3-diol
CID 129166429
ethane-1,2-diol;3-methyl-1-prop-2-enoxybutane
CID 174750448
2,3-dihydroxypropyl dihydrogen phosphate;3-prop-2-enoxyprop-1-ene
CID 87845126
methane;3-prop-2-enoxypropane-1,2-diol
CID 174709121
[5-[3-[2-[2-[2-(2,3-dihydroxypropoxy)-3-hydroxypropoxy]-3-(3-methylbutoxy)propoxy]ethylsulfanyl]propanoylamino]-2-hydroxypentan-2-yl]phosphonic acid
CID 160614375
3-[2-hydroxy-3-(2-hydroxy-3-prop-2-enoxypropoxy)propoxy]propane-1,2-diol
CID 54120900
3-[3-[3-[2-[2,3-bis[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]-3-[1-(2,3-dihydroxypropoxy)-3-[1-(2,3-dihydroxypropoxy)-3-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-[3-(2,3-dihydroxypropoxy)-2-hydroxypropoxy]propoxy]propoxy]propan-2-yl]oxypropan-2-yl]oxypropoxy]-2-(2,3-dihydroxypropoxy)propoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 58807552
3-(20-methylhenicosan-5-yloxy)propane-1,2-diol
CID 88620635
[3-[[(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] [(2S)-2,3-bis(3,7,11,15-tetramethylhexadecoxy)propyl] hydrogen phosphate
CID 42607499

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid?
The IUPAC name of 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid (CID 162088918) is 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid.
What is the SMILES notation for 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid?
The canonical SMILES for 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid is C=CCOCC(COCCC(C)C)OCC(COCCP(=O)(O)O)OCC(O)CO.
What is the InChIKey of 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid?
The InChIKey is HUQGVDGHGNGFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H39O10P/c1-4-6-25-12-18(13-26-7-5-16(2)3)29-15-19(28-11-17(21)10-20)14-27-8-9-30(22,23)24/h4,16-21H,1,5-15H2,2-3H3,(H2,22,23,24).
What are the key properties of 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid?
2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid has a molecular weight of 458.49 g/mol, XLogP of 0.57, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroxypropoxy)-3-[1-(3-methylbutoxy)-3-prop-2-enoxypropan-2-yl]oxypropoxy]ethylphosphonic acid is sourced from PubChem (CID 162088918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).