[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate

C39H64O6 — CID 23256288

IUPAC[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
SMILESC#CCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C39H64O6/c1-3-4-5-6-7-8-9-10-11-13-16-19-25-30-38(40)44-35-37(34-43-33-36-28-23-22-24-29-36)45-39(41)31-26-20-17-14-12-15-18-21-27-32-42-2/h1,22-24,28-29,37H,4-21,25-27,30-35H2,2H3
InChIKeyNUPBSDCCQXYLBE-UHFFFAOYSA-N
MW628.94 g/mol
LogP9.91
Rot. Bonds32

About [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate

[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate (PubChem CID 23256288) has the molecular formula C39H64O6 and a molecular weight of 628.94 g/mol. Its IUPAC name is [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate.

Molecular Properties

Compound Name[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
PubChem CID23256288
Molecular FormulaC39H64O6
Molecular Weight628.94 g/mol
Exact Mass628.47
IUPAC Name[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate
SMILESC#CCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCOC
InChIInChI=1S/C39H64O6/c1-3-4-5-6-7-8-9-10-11-13-16-19-25-30-38(40)44-35-37(34-43-33-36-28-23-22-24-29-36)45-39(41)31-26-20-17-14-12-15-18-21-27-32-42-2/h1,22-24,28-29,37H,4-21,25-27,30-35H2,2H3
InChIKeyNUPBSDCCQXYLBE-UHFFFAOYSA-N
XLogP9.91
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds32
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.94
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-hexadec-15-ynoyloxy-3-phenylmethoxypropyl] hexadec-15-ynoate
CID 10580119
[2-[4-(4-methoxyphenyl)butanoyloxy]-3-phenylmethoxypropyl] undec-10-ynoate
CID 23256289
[(2S)-2-octanoyloxy-3-phenylmethoxypropyl] octanoate
CID 45039090
[(2S)-2-(8-fluorooctanoyloxy)-3-phenylmethoxypropyl] hexadecanoate
CID 10674482
2,3-bis(12-phenylmethoxydodecanoyloxy)propyl-trimethylazanium
CID 11377543
[2-(octanoyloxymethyl)-7-phenylmethoxyheptyl] octanoate
CID 118165534
[(2R)-3-phosphonooxy-2-undec-10-ynoyloxypropyl] hexadecanoate
CID 102589297
(2-hydroxy-3-phenylmethoxypropyl) dodecanoate
CID 14451248
[(2R)-3-[[3-[[(2R)-2,3-di(tetradecanoyloxy)propoxy]-phenylmethoxyphosphoryl]oxy-2-phenylmethoxypropoxy]-phenylmethoxyphosphoryl]oxy-2-tetradecanoyloxypropyl] tetradecanoate
CID 101338660
tridec-12-ynoxymethylbenzene
CID 87241604
[3-[2-(2-methoxyethoxy)ethoxy]-2-octadecanoyloxypropyl] octadecanoate
CID 118670056
[(2S)-2-hexadecanoyloxy-4-phenylbutyl] hexadecanoate
CID 90870563

Frequently Asked Questions

What is the IUPAC name of [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate?
The IUPAC name of [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate (CID 23256288) is [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate.
What is the SMILES notation for [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate?
The canonical SMILES for [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate is C#CCCCCCCCCCCCCCC(=O)OCC(COCc1ccccc1)OC(=O)CCCCCCCCCCCOC.
What is the InChIKey of [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate?
The InChIKey is NUPBSDCCQXYLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O6/c1-3-4-5-6-7-8-9-10-11-13-16-19-25-30-38(40)44-35-37(34-43-33-36-28-23-22-24-29-36)45-39(41)31-26-20-17-14-12-15-18-21-27-32-42-2/h1,22-24,28-29,37H,4-21,25-27,30-35H2,2H3.
What are the key properties of [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate?
[2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate has a molecular weight of 628.94 g/mol, XLogP of 9.91, 32 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(12-methoxydodecanoyloxy)-3-phenylmethoxypropyl] hexadec-15-ynoate is sourced from PubChem (CID 23256288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).