1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate

C38H76O10 — CID 130231028

IUPAC1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)COC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C38H76O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37(42)48-36(6)27-47-35(5)26-46-31-38(28-43-23-32(2)39,29-44-24-33(3)40)30-45-25-34(4)41/h32-36,39-41H,7-31H2,1-6H3
InChIKeyTYUJILDLWVSYDD-UHFFFAOYSA-N
MW693.02 g/mol
LogP6.78
Rot. Bonds36

About 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate

1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate (PubChem CID 130231028) has the molecular formula C38H76O10 and a molecular weight of 693.02 g/mol. Its IUPAC name is 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate.

Molecular Properties

Compound Name1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
PubChem CID130231028
Molecular FormulaC38H76O10
Molecular Weight693.02 g/mol
Exact Mass692.54
IUPAC Name1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(C)COC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C38H76O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37(42)48-36(6)27-47-35(5)26-46-31-38(28-43-23-32(2)39,29-44-24-33(3)40)30-45-25-34(4)41/h32-36,39-41H,7-31H2,1-6H3
InChIKeyTYUJILDLWVSYDD-UHFFFAOYSA-N
XLogP6.78
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds36
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.02
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate with MolForge

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Related Compounds

1-(1-methoxypropan-2-yloxy)propan-2-yl nonanoate
CID 91732580
1-propoxypropan-2-yl nonanoate
CID 91699050
propane-1,2-diol;1-tetradecanoyloxypropan-2-yl hexadecanoate
CID 87586362
2-(2-hydroxypropoxy)propyl octanoate
CID 22496683
1-[(2-methylpropan-2-yl)oxy]propan-2-yl nonanoate
CID 91693532
2-(2-hydroxypropoxy)propan-1-ol;propan-2-yl tetradecanoate
CID 134585062
2-dodecanoyloxypropyl pentadecanoate
CID 74829220
[(2R)-2-octanoyloxypropyl] octanoate
CID 73416129
[(2R)-2-tetradecanoyloxypropyl] tetradecanoate
CID 99119157
1-methoxypropan-2-yl icosanoate
CID 91752077
2-pentadecanoyloxypropyl pentadecanoate
CID 13161518
2-nonadecanoyloxypropyl nonadecanoate
CID 13161520

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate?
The IUPAC name of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate (CID 130231028) is 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate.
What is the SMILES notation for 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate?
The canonical SMILES for 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate is CCCCCCCCCCCCCCCCCC(=O)OC(C)COC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O.
What is the InChIKey of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate?
The InChIKey is TYUJILDLWVSYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H76O10/c1-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-37(42)48-36(6)27-47-35(5)26-46-31-38(28-43-23-32(2)39,29-44-24-33(3)40)30-45-25-34(4)41/h32-36,39-41H,7-31H2,1-6H3.
What are the key properties of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate?
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate has a molecular weight of 693.02 g/mol, XLogP of 6.78, 36 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate is sourced from PubChem (CID 130231028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).