1,2,3-trihydroxypropyl heptadecanoate

C20H40O5 — CID 140728349

IUPAC1,2,3-trihydroxypropyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)25-20(24)18(22)17-21/h18,20-22,24H,2-17H2,1H3
InChIKeyTZEPMLZBBYDGMM-UHFFFAOYSA-N
MW360.54 g/mol
LogP4.07
Rot. Bonds18

About 1,2,3-trihydroxypropyl heptadecanoate

1,2,3-trihydroxypropyl heptadecanoate (PubChem CID 140728349) has the molecular formula C20H40O5 and a molecular weight of 360.54 g/mol. Its IUPAC name is 1,2,3-trihydroxypropyl heptadecanoate.

Molecular Properties

Compound Name1,2,3-trihydroxypropyl heptadecanoate
PubChem CID140728349
Molecular FormulaC20H40O5
Molecular Weight360.54 g/mol
Exact Mass360.29
IUPAC Name1,2,3-trihydroxypropyl heptadecanoate
SMILESCCCCCCCCCCCCCCCCC(=O)OC(O)C(O)CO
InChIInChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)25-20(24)18(22)17-21/h18,20-22,24H,2-17H2,1H3
InChIKeyTZEPMLZBBYDGMM-UHFFFAOYSA-N
XLogP4.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.54
LogP ≤ 54.07
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'}

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Related Compounds

1,2,3-trihydroxypropyl heptanoate
CID 140504504
1,2,3-trihydroxypropyl octadec-9-enoate
CID 54315140
1,2-dihydroxyundecan-3-yl docosanoate
CID 54038505
[(2R,3S,4R,5R)-1,2,3,4,5,6-hexahydroxyhexyl] (Z)-octadec-9-enoate
CID 57481111
[(2R,3S,4R)-3,4,5-trihydroxy-1-oxopentan-2-yl] decanoate
CID 54323669
[(2S,3R)-2-dodecanoyloxy-3,4-dihydroxybutyl] dodecanoate
CID 91272462
dihydroxymethyl nonanoate
CID 118275765
1-hydroxypropan-2-yl henicosanoate
CID 102118706
1-hydroxypropan-2-yl octadecanoate
CID 19818079
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl] dodecanoate
CID 57158396
hexane-1,2,3,4,5,6-hexol;octadecaneperoxoic acid
CID 174464487
1-hydroxyethyl decanoate
CID 176884014

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trihydroxypropyl heptadecanoate?
The IUPAC name of 1,2,3-trihydroxypropyl heptadecanoate (CID 140728349) is 1,2,3-trihydroxypropyl heptadecanoate.
What is the SMILES notation for 1,2,3-trihydroxypropyl heptadecanoate?
The canonical SMILES for 1,2,3-trihydroxypropyl heptadecanoate is CCCCCCCCCCCCCCCCC(=O)OC(O)C(O)CO.
What is the InChIKey of 1,2,3-trihydroxypropyl heptadecanoate?
The InChIKey is TZEPMLZBBYDGMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19(23)25-20(24)18(22)17-21/h18,20-22,24H,2-17H2,1H3.
What are the key properties of 1,2,3-trihydroxypropyl heptadecanoate?
1,2,3-trihydroxypropyl heptadecanoate has a molecular weight of 360.54 g/mol, XLogP of 4.07, 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 heptadecanoate is sourced from PubChem (CID 140728349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).