[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate

C18H36O6 — CID 101106649

IUPAC[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)COC(CO)CO
InChIInChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-18(22)24-15-16(21)14-23-17(12-19)13-20/h16-17,19-21H,2-15H2,1H3
InChIKeyQBQVMJCZSDELFI-UHFFFAOYSA-N
MW348.48 g/mol
LogP2.18
Rot. Bonds17

About [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate

[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate (PubChem CID 101106649) has the molecular formula C18H36O6 and a molecular weight of 348.48 g/mol. Its IUPAC name is [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate.

Molecular Properties

Compound Name[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate
PubChem CID101106649
Molecular FormulaC18H36O6
Molecular Weight348.48 g/mol
Exact Mass348.25
IUPAC Name[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC(O)COC(CO)CO
InChIInChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-18(22)24-15-16(21)14-23-17(12-19)13-20/h16-17,19-21H,2-15H2,1H3
InChIKeyQBQVMJCZSDELFI-UHFFFAOYSA-N
XLogP2.18
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate?
The IUPAC name of [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate (CID 101106649) is [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate.
What is the SMILES notation for [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate?
The canonical SMILES for [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate is CCCCCCCCCCCC(=O)OCC(O)COC(CO)CO.
What is the InChIKey of [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate?
The InChIKey is QBQVMJCZSDELFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O6/c1-2-3-4-5-6-7-8-9-10-11-18(22)24-15-16(21)14-23-17(12-19)13-20/h16-17,19-21H,2-15H2,1H3.
What are the key properties of [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate?
[3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate has a molecular weight of 348.48 g/mol, XLogP of 2.18, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dihydroxypropan-2-yloxy)-2-hydroxypropyl] dodecanoate is sourced from PubChem (CID 101106649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).