[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate

C17H32O5 — CID 91265206

IUPAC[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC
InChIInChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyLUQFGNDRPGBWIS-HNNXBMFYSA-N
MW316.44 g/mol
LogP3.37
Rot. Bonds14

About [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate

[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate (PubChem CID 91265206) has the molecular formula C17H32O5 and a molecular weight of 316.44 g/mol. Its IUPAC name is [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate.

Molecular Properties

Compound Name[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
PubChem CID91265206
Molecular FormulaC17H32O5
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate
SMILESCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC
InChIInChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/t15-/m0/s1
InChIKeyLUQFGNDRPGBWIS-HNNXBMFYSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.37
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 [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate?
The IUPAC name of [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate (CID 91265206) is [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate.
What is the SMILES notation for [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate?
The canonical SMILES for [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate is CCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCC.
What is the InChIKey of [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate?
The InChIKey is LUQFGNDRPGBWIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H32O5/c1-3-5-7-9-11-16(19)21-14-15(13-18)22-17(20)12-10-8-6-4-2/h15,18H,3-14H2,1-2H3/t15-/m0/s1.
What are the key properties of [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate?
[(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate has a molecular weight of 316.44 g/mol, XLogP of 3.37, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-heptanoyloxy-3-hydroxypropyl] heptanoate is sourced from PubChem (CID 91265206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).