3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate

C20H41O8P — CID 130351819

IUPAC3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C20H41O8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-20(23)26-15-13-16-27-29(24,25)28-18-19(22)17-21/h19,21-22H,2-18H2,1H3,(H,24,25)
InChIKeyZQXSAANKWDMLHV-UHFFFAOYSA-N
MW440.51 g/mol
LogP4.11
Rot. Bonds21

About 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate

3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate (PubChem CID 130351819) has the molecular formula C20H41O8P and a molecular weight of 440.51 g/mol. Its IUPAC name is 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate.

Molecular Properties

Compound Name3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
PubChem CID130351819
Molecular FormulaC20H41O8P
Molecular Weight440.51 g/mol
Exact Mass440.25
IUPAC Name3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate
SMILESCCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO
InChIInChI=1S/C20H41O8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-20(23)26-15-13-16-27-29(24,25)28-18-19(22)17-21/h19,21-22H,2-18H2,1H3,(H,24,25)
InChIKeyZQXSAANKWDMLHV-UHFFFAOYSA-N
XLogP4.11
TPSA122.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl (Z)-octadec-9-enoate
CID 146426132
[(2R)-3-[[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] decanoate
CID 163196948
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropyl] tridecanoate
CID 42607482
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] tricosanoate
CID 134778211
[(2R)-2-decanoyloxy-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxypropyl] nonadecanoate
CID 134756947
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-icosanoyloxypropyl] icosanoate
CID 52927128
[(2S)-3-[[(2R)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] tetracosanoate
CID 134762179
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-octadecanoyloxypropyl] docosanoate
CID 52927112
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-octanoyloxypropan-2-yl] dodecanoate
CID 42627672
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-heptadecanoyloxypropyl] docosanoate
CID 52926972
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-henicosanoyloxypropan-2-yl] tetracosanoate
CID 133032396
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-hexanoyloxypropyl] hexadecanoate
CID 5327040

Frequently Asked Questions

What is the IUPAC name of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate?
The IUPAC name of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate (CID 130351819) is 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate.
What is the SMILES notation for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate?
The canonical SMILES for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate is CCCCCCCCCCCCCC(=O)OCCCOP(=O)(O)OCC(O)CO.
What is the InChIKey of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate?
The InChIKey is ZQXSAANKWDMLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H41O8P/c1-2-3-4-5-6-7-8-9-10-11-12-14-20(23)26-15-13-16-27-29(24,25)28-18-19(22)17-21/h19,21-22H,2-18H2,1H3,(H,24,25).
What are the key properties of 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate?
3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate has a molecular weight of 440.51 g/mol, XLogP of 4.11, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxypropyl tetradecanoate is sourced from PubChem (CID 130351819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).