[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate

C18H36O7 — CID 21225087

IUPAC[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
SMILESCCCCCCCCOCC(CO)(COCC(O)CO)COC(C)=O
InChIInChI=1S/C18H36O7/c1-3-4-5-6-7-8-9-23-13-18(12-20,15-25-16(2)21)14-24-11-17(22)10-19/h17,19-20,22H,3-15H2,1-2H3
InChIKeyWQRYQYLZMVWRGL-UHFFFAOYSA-N
MW364.48 g/mol
LogP1.28
Rot. Bonds17

About [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate

[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate (PubChem CID 21225087) has the molecular formula C18H36O7 and a molecular weight of 364.48 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
PubChem CID21225087
Molecular FormulaC18H36O7
Molecular Weight364.48 g/mol
Exact Mass364.25
IUPAC Name[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
SMILESCCCCCCCCOCC(CO)(COCC(O)CO)COC(C)=O
InChIInChI=1S/C18H36O7/c1-3-4-5-6-7-8-9-23-13-18(12-20,15-25-16(2)21)14-24-11-17(22)10-19/h17,19-20,22H,3-15H2,1-2H3
InChIKeyWQRYQYLZMVWRGL-UHFFFAOYSA-N
XLogP1.28
TPSA105.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
CID 90478238
[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
3-(2,3-dihydroxypropoxy)propane-1,2-diol;1-hexoxyhexane
CID 87375114
(2S)-3-octadecoxypropane-1,2-diol
CID 10860876
3-heptoxypropane-1,2-diol;hydrate
CID 22908564
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
(2S)-3-pentoxypropane-1,2-diol
CID 56628191
(2R)-3-[(2R)-3-[(2S)-3-dodecoxy-2-hydroxypropoxy]-2-hydroxypropoxy]propane-1,2-diol
CID 11729241
1-hexoxyhexane;1-nonoxynonane;tris(propane-1,2,3-triol);1-propoxypropane
CID 174343776
1-octadecoxyoctadecane;propane-1,2,3-triol
CID 22182873
1-nonoxynonane;propane-1,2,3-triol
CID 87147936
1-dodecoxydodecane;tetrakis(propane-1,2,3-triol)
CID 18779944

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate?
The IUPAC name of [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate (CID 21225087) is [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate?
The canonical SMILES for [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate is CCCCCCCCOCC(CO)(COCC(O)CO)COC(C)=O.
What is the InChIKey of [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate?
The InChIKey is WQRYQYLZMVWRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36O7/c1-3-4-5-6-7-8-9-23-13-18(12-20,15-25-16(2)21)14-24-11-17(22)10-19/h17,19-20,22H,3-15H2,1-2H3.
What are the key properties of [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate?
[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate has a molecular weight of 364.48 g/mol, XLogP of 1.28, 17 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate is sourced from PubChem (CID 21225087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).