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

C22H44O10 — CID 130245716

IUPAC1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C22H44O10/c1-16(23)7-27-12-22(13-28-8-17(2)24,14-29-9-18(3)25)15-30-10-19(4)31-11-20(5)32-21(6)26/h16-20,23-25H,7-15H2,1-6H3
InChIKeyGIYWADQDWPNGEZ-UHFFFAOYSA-N
MW468.58 g/mol
LogP0.54
Rot. Bonds20

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

1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate (PubChem CID 130245716) has the molecular formula C22H44O10 and a molecular weight of 468.58 g/mol. Its IUPAC name is 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate.

Molecular Properties

Compound Name1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate
PubChem CID130245716
Molecular FormulaC22H44O10
Molecular Weight468.58 g/mol
Exact Mass468.29
IUPAC Name1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate
SMILESCC(=O)OC(C)COC(C)COCC(COCC(C)O)(COCC(C)O)COCC(C)O
InChIInChI=1S/C22H44O10/c1-16(23)7-27-12-22(13-28-8-17(2)24,14-29-9-18(3)25)15-30-10-19(4)31-11-20(5)32-21(6)26/h16-20,23-25H,7-15H2,1-6H3
InChIKeyGIYWADQDWPNGEZ-UHFFFAOYSA-N
XLogP0.54
TPSA133.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl octadecanoate
CID 130231028
1-[1-[1-(2-methylpropoxy)propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 87296802
1-[2,2-bis(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-yl 1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yl carbonate
CID 162486788
1-[1-[1-[1-[1-(1-prop-2-enoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yl acetate
CID 525169
[(2R)-1-[(2S)-1-methoxypropan-2-yl]oxypropan-2-yl] acetate
CID 95051084
1-[2-[2-[1-[3-(2-hydroxypropoxy)-2-[2-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propoxymethyl]-2-(2-hydroxypropoxymethyl)-3-(2-methylpropoxy)propoxy]propan-2-ol
CID 162486786
2-[2-(2-hydroxypropoxy)propoxy]propyl acetate
CID 87518170
1-(iodomethoxy)propan-2-yl acetate
CID 138608644
[(2R)-1-[(2-methylpropan-2-yl)oxy]propan-2-yl] acetate
CID 87499609
2-(2-hydroxypropoxy)propyl hydrogen carbonate
CID 87304467
1-[1-[2-[2-(2-methylprop-2-enoyloxy)propoxy]propoxy]propan-2-yloxy]propan-2-yl 2-methylprop-2-enoate
CID 56999639
2-(hydroxymethyl)-2-(2-hydroxypropoxymethyl)propane-1,3-diol
CID 21493299

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 acetate?
The IUPAC name of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate (CID 130245716) is 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate.
What is the SMILES notation for 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate?
The canonical SMILES for 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate is CC(=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 acetate?
The InChIKey is GIYWADQDWPNGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O10/c1-16(23)7-27-12-22(13-28-8-17(2)24,14-29-9-18(3)25)15-30-10-19(4)31-11-20(5)32-21(6)26/h16-20,23-25H,7-15H2,1-6H3.
What are the key properties of 1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate?
1-[1-[3-(2-hydroxypropoxy)-2,2-bis(2-hydroxypropoxymethyl)propoxy]propan-2-yloxy]propan-2-yl acetate has a molecular weight of 468.58 g/mol, XLogP of 0.54, 20 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 acetate is sourced from PubChem (CID 130245716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).