(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate

C30H57NO4S — CID 170771315

IUPAC(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)CN1CCSCC1
InChIInChI=1S/C30H57NO4S/c1-3-5-7-9-11-13-15-17-19-21-30(33)35-28(26-31-22-24-36-25-23-31)27-34-29(32)20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3
InChIKeyGCPZPNCLYZZONL-UHFFFAOYSA-N
MW527.86 g/mol
LogP7.94
Rot. Bonds24

About (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate

(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate (PubChem CID 170771315) has the molecular formula C30H57NO4S and a molecular weight of 527.86 g/mol. Its IUPAC name is (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate.

Molecular Properties

Compound Name(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
PubChem CID170771315
Molecular FormulaC30H57NO4S
Molecular Weight527.86 g/mol
Exact Mass527.40
IUPAC Name(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)CN1CCSCC1
InChIInChI=1S/C30H57NO4S/c1-3-5-7-9-11-13-15-17-19-21-30(33)35-28(26-31-22-24-36-25-23-31)27-34-29(32)20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3
InChIKeyGCPZPNCLYZZONL-UHFFFAOYSA-N
XLogP7.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.86
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2-tetradecanoyloxy-3-thiomorpholin-4-ylpropyl) tetradecanoate
CID 170771340
[1-(6,6,8,8-tetramethylhexadecanoyloxy)-3-thiomorpholin-4-ylpropan-2-yl] 10,10,12,12-tetramethyloctadecanoate
CID 170771323
[(2S)-2-hexadecanoyloxy-3-tridecanoyloxypropyl] nonadecanoate
CID 131805893
(2-nonadecanoyloxy-3-tridecanoyloxypropyl) nonadecanoate
CID 138194473
(2-icosanoyloxy-3-pentadecanoyloxypropyl) heptacosanoate
CID 165202860
[(2R)-1-dodecanoyloxy-3-tetradecanoyloxypropan-2-yl] octadecanoate
CID 131808321
2,3-di(hexadecanoyloxy)propyl tricosanoate
CID 165193345
(3-docosanoyloxy-2-tricosanoyloxypropyl) pentacosanoate
CID 165264278
(3-octanoyloxy-2-pentadecanoyloxypropyl) octatriacontanoate
CID 164501944
2,3-di(octadecanoyloxy)propyl pentatriacontanoate
CID 165289673
(2-icosanoyloxy-3-pentadecanoyloxypropyl) tricosanoate
CID 165230854
(2-henicosanoyloxy-3-octadecanoyloxypropyl) hexacosanoate
CID 165212588

Frequently Asked Questions

What is the IUPAC name of (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate?
The IUPAC name of (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate (CID 170771315) is (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate.
What is the SMILES notation for (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate?
The canonical SMILES for (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate is CCCCCCCCCCCC(=O)OC(COC(=O)CCCCCCCCCC)CN1CCSCC1.
What is the InChIKey of (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate?
The InChIKey is GCPZPNCLYZZONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H57NO4S/c1-3-5-7-9-11-13-15-17-19-21-30(33)35-28(26-31-22-24-36-25-23-31)27-34-29(32)20-18-16-14-12-10-8-6-4-2/h28H,3-27H2,1-2H3.
What are the key properties of (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate?
(1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate has a molecular weight of 527.86 g/mol, XLogP of 7.94, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-thiomorpholin-4-yl-3-undecanoyloxypropan-2-yl) dodecanoate is sourced from PubChem (CID 170771315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).