(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate

C21H40O5 — CID 138162419

IUPAC(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-13-14-16-21(24)26-19(17-22)18-25-20(23)15-6-4-2/h19,22H,3-18H2,1-2H3
InChIKeyGOQBMLAFXPJFBI-UHFFFAOYSA-N
MW372.55 g/mol
LogP4.93
Rot. Bonds18

About (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate

(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate (PubChem CID 138162419) has the molecular formula C21H40O5 and a molecular weight of 372.55 g/mol. Its IUPAC name is (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate.

Molecular Properties

Compound Name(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate
PubChem CID138162419
Molecular FormulaC21H40O5
Molecular Weight372.55 g/mol
Exact Mass372.29
IUPAC Name(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate
SMILESCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCC
InChIInChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-13-14-16-21(24)26-19(17-22)18-25-20(23)15-6-4-2/h19,22H,3-18H2,1-2H3
InChIKeyGOQBMLAFXPJFBI-UHFFFAOYSA-N
XLogP4.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.55
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
CID 138123365
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
CID 138314263
[(2S)-1-hydroxy-3-octadecanoyloxypropan-2-yl] tricosanoate
CID 134782423
[(2S)-1-heptanoyloxy-3-hydroxypropan-2-yl] undecanoate
CID 154815628
[(2S)-3-hydroxy-2-undecanoyloxypropyl] nonadecanoate
CID 134724222
[(2S)-2-hexadecanoyloxy-3-hydroxypropyl] hexadecanoate;(2-hexadecanoyloxy-3-hydroxypropyl) hexadecanoate;(3-hydroxy-2-pentadecanoyloxypropyl) pentadecanoate
CID 159129570
(1-heptanoyloxy-3-hydroxypropan-2-yl) heptadecanoate
CID 138262218
[(2R)-2-dodecanoyloxy-3-hydroxypropyl] octadecanoate
CID 98117757
[(2S)-3-hydroxy-2-nonadecanoyloxypropyl] henicosanoate
CID 131802752
[(2S)-3-hydroxy-2-undecanoyloxypropyl] tetradecanoate
CID 134768915
[(2S)-2-henicosanoyloxy-3-hydroxypropyl] pentacosanoate
CID 134719805
(1-dodecanoyloxy-3-hydroxypropan-2-yl) pentacosanoate
CID 132995026

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate?
The IUPAC name of (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate (CID 138162419) is (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate.
What is the SMILES notation for (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate?
The canonical SMILES for (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate is CCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCC.
What is the InChIKey of (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate?
The InChIKey is GOQBMLAFXPJFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5/c1-3-5-7-8-9-10-11-12-13-14-16-21(24)26-19(17-22)18-25-20(23)15-6-4-2/h19,22H,3-18H2,1-2H3.
What are the key properties of (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate?
(1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate has a molecular weight of 372.55 g/mol, XLogP of 4.93, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-3-pentanoyloxypropan-2-yl) tridecanoate is sourced from PubChem (CID 138162419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).