[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate

C24H46O6 — CID 91034799

IUPAC[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCC(O)CO
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-23(19-26)21-29-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3
InChIKeyHNCWLKMZDARSDR-UHFFFAOYSA-N
MW430.63 g/mol
LogP4.30
Rot. Bonds22

About [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate

[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate (PubChem CID 91034799) has the molecular formula C24H46O6 and a molecular weight of 430.63 g/mol. Its IUPAC name is [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate.

Molecular Properties

Compound Name[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
PubChem CID91034799
Molecular FormulaC24H46O6
Molecular Weight430.63 g/mol
Exact Mass430.33
IUPAC Name[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCC(O)CO
InChIInChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-23(19-26)21-29-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3
InChIKeyHNCWLKMZDARSDR-UHFFFAOYSA-N
XLogP4.30
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.63
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-1-[2,3-dihydroxypropoxy(hydroxy)phosphoryl]oxy-3-hydroxypropan-2-yl] (E)-octadec-9-enoate
CID 154573399
[(2R)-3-[(2S)-3-[(2S)-2,3-dihydroxypropoxy]-2-hydroxypropoxy]-2-hydroxypropyl] (Z)-octadec-9-enoate
CID 99937659
1,3-dihydroxypropan-2-yl (9Z,12Z)-octadeca-9,12-dienoate;2,3-dihydroxypropyl (9Z,12Z)-octadeca-9,12-dienoate
CID 171042175
(1-heptanoyloxy-3-hydroxypropan-2-yl) (Z)-heptadec-9-enoate
CID 138161527
[(2S)-1-hydroxy-3-tetradecanoyloxypropan-2-yl] (Z)-hexadec-9-enoate
CID 53477950
[(2S)-1-dodecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134736164
[(2S)-3-hydroxy-2-tridecanoyloxypropyl] (E)-octadec-11-enoate
CID 134746886
[(2S)-1-[(E)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (E)-icos-11-enoate
CID 134726592
[(2S)-1-heptadecanoyloxy-3-hydroxypropan-2-yl] (E)-docos-13-enoate
CID 134760304
[(2S)-2-hexadec-9-enoyloxy-3-hydroxypropyl] tetracos-15-enoate
CID 163011805
(1-heptadecanoyloxy-3-hydroxypropan-2-yl) (Z)-tetracos-13-enoate
CID 138278940
[1-[(Z)-heptadec-9-enoyl]oxy-3-hydroxypropan-2-yl] (Z)-nonadec-9-enoate
CID 138167541

Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate?
The IUPAC name of [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate (CID 91034799) is [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate.
What is the SMILES notation for [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate?
The canonical SMILES for [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(CO)COCC(O)CO.
What is the InChIKey of [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate?
The InChIKey is HNCWLKMZDARSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(28)30-23(19-26)21-29-20-22(27)18-25/h9-10,22-23,25-27H,2-8,11-21H2,1H3.
What are the key properties of [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate?
[1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate has a molecular weight of 430.63 g/mol, XLogP of 4.30, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydroxypropoxy)-3-hydroxypropan-2-yl] octadec-9-enoate is sourced from PubChem (CID 91034799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).