(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate

C28H54O5 — CID 138123365

IUPAC(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC
InChIInChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-8-6-4-2/h26,29H,3-25H2,1-2H3
InChIKeyAXQBIJJDNAQYHW-UHFFFAOYSA-N
MW470.74 g/mol
LogP7.67
Rot. Bonds25

About (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate

(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate (PubChem CID 138123365) has the molecular formula C28H54O5 and a molecular weight of 470.74 g/mol. Its IUPAC name is (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate.

Molecular Properties

Compound Name(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
PubChem CID138123365
Molecular FormulaC28H54O5
Molecular Weight470.74 g/mol
Exact Mass470.40
IUPAC Name(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC
InChIInChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-8-6-4-2/h26,29H,3-25H2,1-2H3
InChIKeyAXQBIJJDNAQYHW-UHFFFAOYSA-N
XLogP7.67
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds25
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.74
LogP ≤ 57.67
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) 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
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
CID 91265206

Frequently Asked Questions

What is the IUPAC name of (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The IUPAC name of (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate (CID 138123365) is (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate.
What is the SMILES notation for (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The canonical SMILES for (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC.
What is the InChIKey of (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
The InChIKey is AXQBIJJDNAQYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H54O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-21-23-28(31)33-26(24-29)25-32-27(30)22-20-8-6-4-2/h26,29H,3-25H2,1-2H3.
What are the key properties of (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate?
(1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate has a molecular weight of 470.74 g/mol, XLogP of 7.67, 25 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-heptanoyloxy-3-hydroxypropan-2-yl) octadecanoate is sourced from PubChem (CID 138123365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).