1,2,3-trihydroxypropyl octadec-9-enoate

C21H40O5 — CID 54315140

IUPAC1,2,3-trihydroxypropyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h9-10,19,21-23,25H,2-8,11-18H2,1H3
InChIKeySNQGKZNZACISGR-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.24
Rot. Bonds18

About 1,2,3-trihydroxypropyl octadec-9-enoate

1,2,3-trihydroxypropyl octadec-9-enoate (PubChem CID 54315140) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl octadec-9-enoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl octadec-9-enoate
PubChem CID54315140
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name1,2,3-trihydroxypropyl octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h9-10,19,21-23,25H,2-8,11-18H2,1H3
InChIKeySNQGKZNZACISGR-UHFFFAOYSA-N
XLogP4.24
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1,2,3-trihydroxypropyl heptadecanoate
CID 140728349
1,2,3-trihydroxypropyl heptanoate
CID 140504504
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
[(2S,3S)-1,2-dihydroxy-4-oxohenicos-12-en-3-yl] hexadecanoate
CID 91085686
(1,2-dihydroxy-4-oxohenicosa-12,15-dien-3-yl) octadec-9-enoate
CID 54491099
2,3-bis[[(Z)-octadec-9-enoyl]oxy]propyl (Z)-octadec-9-enoate;hexane-1,2,3,4,5,6-hexol
CID 174250478
propan-2-yl (Z)-tetradec-6-enoate
CID 139925977
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-2-octadec-9-enoyloxyhexyl] octadec-9-enoate
CID 54327925
[(2R,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] octadeca-9,12-dienoate
CID 54046755
[(2S,3S,4R)-2,3,4,5-tetrahydroxypentyl] octadec-9-enoate
CID 90764900
1-hydroxyhexyl (Z)-octadec-9-enoate
CID 88844535
propan-2-yl (Z)-dodec-6-enoate
CID 91750689

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl octadec-9-enoate?
The IUPAC name of 1,2,3-trihydroxypropyl octadec-9-enoate (CID 54315140) is 1,2,3-trihydroxypropyl octadec-9-enoate.
What is the SMILES notation for 1,2,3-trihydroxypropyl octadec-9-enoate?
The canonical SMILES for 1,2,3-trihydroxypropyl octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl octadec-9-enoate?
The InChIKey is SNQGKZNZACISGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20(24)26-21(25)19(23)18-22/h9-10,19,21-23,25H,2-8,11-18H2,1H3.
What are the key properties of 1,2,3-trihydroxypropyl octadec-9-enoate?
1,2,3-trihydroxypropyl octadec-9-enoate has a molecular weight of 372.55 g/mol, XLogP of 4.24, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trihydroxypropyl octadec-9-enoate is sourced from PubChem (CID 54315140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).