[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate

C36H70O5 — CID 131802701

IUPAC[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-22-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1
InChIKeyHQMDZYFMDSOCLQ-UMSFTDKQSA-N
MW582.95 g/mol
LogP10.79
Rot. Bonds33

About [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate

[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate (PubChem CID 131802701) has the molecular formula C36H70O5 and a molecular weight of 582.95 g/mol. Its IUPAC name is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate.

Molecular Properties

Compound Name[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate
PubChem CID131802701
Molecular FormulaC36H70O5
Molecular Weight582.95 g/mol
Exact Mass582.52
IUPAC Name[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate
SMILESCCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H70O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-22-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1
InChIKeyHQMDZYFMDSOCLQ-UMSFTDKQSA-N
XLogP10.79
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds33
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.95
LogP ≤ 510.79
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-dodecanoyloxy-3-hydroxypropyl] henicosanoate?
The IUPAC name of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate (CID 131802701) is [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate.
What is the SMILES notation for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate?
The canonical SMILES for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate is CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate?
The InChIKey is HQMDZYFMDSOCLQ-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H70O5/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-24-26-28-30-35(38)40-33-34(32-37)41-36(39)31-29-27-25-22-12-10-8-6-4-2/h34,37H,3-33H2,1-2H3/t34-/m0/s1.
What are the key properties of [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate?
[(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate has a molecular weight of 582.95 g/mol, XLogP of 10.79, 33 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-dodecanoyloxy-3-hydroxypropyl] henicosanoate is sourced from PubChem (CID 131802701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).