(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate

C36H70O7 — CID 87073142

IUPAC(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H70O7/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(28-33(39)29-37)36(41)42-31-34(30-38)43-35(40)27-25-23-21-18-12-10-8-6-4-2/h32-34,37-39H,3-31H2,1-2H3
InChIKeyODMXLROVRPOBSG-UHFFFAOYSA-N
MW614.95 g/mol
LogP8.59
Rot. Bonds33

About (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate

(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate (PubChem CID 87073142) has the molecular formula C36H70O7 and a molecular weight of 614.95 g/mol. Its IUPAC name is (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate.

Molecular Properties

Compound Name(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate
PubChem CID87073142
Molecular FormulaC36H70O7
Molecular Weight614.95 g/mol
Exact Mass614.51
IUPAC Name(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate
SMILESCCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OCC(CO)OC(=O)CCCCCCCCCCC
InChIInChI=1S/C36H70O7/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(28-33(39)29-37)36(41)42-31-34(30-38)43-35(40)27-25-23-21-18-12-10-8-6-4-2/h32-34,37-39H,3-31H2,1-2H3
InChIKeyODMXLROVRPOBSG-UHFFFAOYSA-N
XLogP8.59
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.95
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate?
The IUPAC name of (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate (CID 87073142) is (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate.
What is the SMILES notation for (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate?
The canonical SMILES for (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate is CCCCCCCCCCCCCCCCC(CC(O)CO)C(=O)OCC(CO)OC(=O)CCCCCCCCCCC.
What is the InChIKey of (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate?
The InChIKey is ODMXLROVRPOBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H70O7/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-32(28-33(39)29-37)36(41)42-31-34(30-38)43-35(40)27-25-23-21-18-12-10-8-6-4-2/h32-34,37-39H,3-31H2,1-2H3.
What are the key properties of (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate?
(2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate has a molecular weight of 614.95 g/mol, XLogP of 8.59, 33 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-dodecanoyloxy-3-hydroxypropyl) 2-(2,3-dihydroxypropyl)octadecanoate is sourced from PubChem (CID 87073142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).