[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate

C27H50O7 — CID 54208603

IUPAC[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)O
InChIInChI=1S/C27H50O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)33-24(4)27(31)34-23(3)26(30)32-21-22(2)28/h22-24,28H,5-21H2,1-4H3
InChIKeyPUHSUIPKFAOOJK-UHFFFAOYSA-N
MW486.69 g/mol
LogP6.04
Rot. Bonds22

About [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate

[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate (PubChem CID 54208603) has the molecular formula C27H50O7 and a molecular weight of 486.69 g/mol. Its IUPAC name is [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate.

Molecular Properties

Compound Name[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
PubChem CID54208603
Molecular FormulaC27H50O7
Molecular Weight486.69 g/mol
Exact Mass486.36
IUPAC Name[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)O
InChIInChI=1S/C27H50O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)33-24(4)27(31)34-23(3)26(30)32-21-22(2)28/h22-24,28H,5-21H2,1-4H3
InChIKeyPUHSUIPKFAOOJK-UHFFFAOYSA-N
XLogP6.04
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-tetradecanoyloxypropanoyloxy)propanoic acid
CID 54489487
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
(1-butoxy-1-oxopropan-2-yl) tetradecanoate
CID 91553783
sodium 2-[2-[(Z)-octadec-9-enoyl]oxypropanoyloxy]propanoate
CID 23684574
[1-(2-aminoethoxy)-1-oxopropan-2-yl] heptanoate;hydroiodide
CID 138401878
2-(2-hydroxypropanoyloxy)propanoyl octanoate
CID 54223275
(1-methoxy-1-oxopropan-2-yl) (Z)-docos-13-enoate
CID 174959223
1-hydroxyethyl hexadecanoate
CID 87454687
1-hydroxyethyl decanoate
CID 176884014
Sodium stearoyllactate
CID 87913841
bis-(1-Carboxyethyl stearate)magnesium
CID 118856435

Frequently Asked Questions

What is the IUPAC name of [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The IUPAC name of [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate (CID 54208603) is [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate.
What is the SMILES notation for [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The canonical SMILES for [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)C(=O)OC(C)C(=O)OCC(C)O.
What is the InChIKey of [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
The InChIKey is PUHSUIPKFAOOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H50O7/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)33-24(4)27(31)34-23(3)26(30)32-21-22(2)28/h22-24,28H,5-21H2,1-4H3.
What are the key properties of [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate?
[1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate has a molecular weight of 486.69 g/mol, XLogP of 6.04, 22 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-(2-hydroxypropoxy)-1-oxopropan-2-yl]oxy-1-oxopropan-2-yl] octadecanoate is sourced from PubChem (CID 54208603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).