[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

C29H53O10P — CID 138120692

IUPAC[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C29H53O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-29(33)39-27(24-36-28(32)20-18-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h8-9,11-12,26-27,30-31H,3-7,10,13-25H2,1-2H3,(H,34,35)/b9-8-,12-11-
InChIKeyAPHKOARQYRSQDJ-MURFETPASA-N
MW592.71 g/mol
LogP5.93
Rot. Bonds27

About [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate

[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (PubChem CID 138120692) has the molecular formula C29H53O10P and a molecular weight of 592.71 g/mol. Its IUPAC name is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.

Molecular Properties

Compound Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
PubChem CID138120692
Molecular FormulaC29H53O10P
Molecular Weight592.71 g/mol
Exact Mass592.34
IUPAC Name[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
SMILESCCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC(O)CO
InChIInChI=1S/C29H53O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-29(33)39-27(24-36-28(32)20-18-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h8-9,11-12,26-27,30-31H,3-7,10,13-25H2,1-2H3,(H,34,35)/b9-8-,12-11-
InChIKeyAPHKOARQYRSQDJ-MURFETPASA-N
XLogP5.93
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.71
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-hexadecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
CID 52926460
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (Z)-octadec-9-enoate
CID 52926554
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-[(Z)-tetradec-9-enoyl]oxypropan-2-yl] (13Z,16Z)-tetracosa-13,16-dienoate
CID 138159621
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (11E,14E)-icosa-11,14-dienoate
CID 134730718
[3-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] pentacosanoate
CID 138191149
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (E)-octadec-7-enoate
CID 134780822
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-9-enoate
CID 134777186
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] heptadecanoate
CID 52926497
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (9E,12E)-heptadeca-9,12-dienoate
CID 134739851
[(2R)-3-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-2-[(9E,12E)-heptadeca-9,12-dienoyl]oxypropyl] (E)-octadec-6-enoate
CID 134732849
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropan-2-yl] (5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoate
CID 52926565
[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-[(E)-tetradec-9-enoyl]oxypropan-2-yl] (5E,8E,11E)-icosa-5,8,11-trienoate
CID 134784827

Frequently Asked Questions

What is the IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
The IUPAC name of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate (CID 138120692) is [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate.
What is the SMILES notation for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
The canonical SMILES for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate is CCCC/C=C\C/C=C\CCCCCCCC(=O)OC(COC(=O)CCCCC)COP(=O)(O)OCC(O)CO.
What is the InChIKey of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
The InChIKey is APHKOARQYRSQDJ-MURFETPASA-N. The full InChI is InChI=1S/C29H53O10P/c1-3-5-7-8-9-10-11-12-13-14-15-16-17-19-21-29(33)39-27(24-36-28(32)20-18-6-4-2)25-38-40(34,35)37-23-26(31)22-30/h8-9,11-12,26-27,30-31H,3-7,10,13-25H2,1-2H3,(H,34,35)/b9-8-,12-11-.
What are the key properties of [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate?
[1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate has a molecular weight of 592.71 g/mol, XLogP of 5.93, 27 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hexanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate is sourced from PubChem (CID 138120692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).