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

C30H58O5 — CID 138314263

IUPAC(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC
InChIInChI=1S/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-8-6-4-2/h28,31H,3-27H2,1-2H3
InChIKeyZLORXQLUIRFPBH-UHFFFAOYSA-N
MW498.79 g/mol
LogP8.45
Rot. Bonds27

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

(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate (PubChem CID 138314263) has the molecular formula C30H58O5 and a molecular weight of 498.79 g/mol. Its IUPAC name is (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate.

Molecular Properties

Compound Name(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
PubChem CID138314263
Molecular FormulaC30H58O5
Molecular Weight498.79 g/mol
Exact Mass498.43
IUPAC Name(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate
SMILESCCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC
InChIInChI=1S/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-8-6-4-2/h28,31H,3-27H2,1-2H3
InChIKeyZLORXQLUIRFPBH-UHFFFAOYSA-N
XLogP8.45
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds27
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.79
LogP ≤ 58.45
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
[(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) icosanoate?
The IUPAC name of (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate (CID 138314263) is (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate.
What is the SMILES notation for (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate?
The canonical SMILES for (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate is CCCCCCCCCCCCCCCCCCCC(=O)OC(CO)COC(=O)CCCCCC.
What is the InChIKey of (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate?
The InChIKey is ZLORXQLUIRFPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O5/c1-3-5-7-9-10-11-12-13-14-15-16-17-18-19-20-21-23-25-30(33)35-28(26-31)27-34-29(32)24-22-8-6-4-2/h28,31H,3-27H2,1-2H3.
What are the key properties of (1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate?
(1-heptanoyloxy-3-hydroxypropan-2-yl) icosanoate has a molecular weight of 498.79 g/mol, XLogP of 8.45, 27 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) icosanoate is sourced from PubChem (CID 138314263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).