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

C15H30O5 — CID 90478238

IUPAC[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
SMILESCCCCCCCCOCC(CO)(CO)COC(C)=O
InChIInChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-19-12-15(10-16,11-17)13-20-14(2)18/h16-17H,3-13H2,1-2H3
InChIKeyGKIZLYCPROYQAF-UHFFFAOYSA-N
MW290.40 g/mol
LogP1.90
Rot. Bonds13

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

[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate (PubChem CID 90478238) has the molecular formula C15H30O5 and a molecular weight of 290.40 g/mol. Its IUPAC name is [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate.

Molecular Properties

Compound Name[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
PubChem CID90478238
Molecular FormulaC15H30O5
Molecular Weight290.40 g/mol
Exact Mass290.21
IUPAC Name[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate
SMILESCCCCCCCCOCC(CO)(CO)COC(C)=O
InChIInChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-19-12-15(10-16,11-17)13-20-14(2)18/h16-17H,3-13H2,1-2H3
InChIKeyGKIZLYCPROYQAF-UHFFFAOYSA-N
XLogP1.90
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,2-bis(acetyloxymethyl)-3-henicosoxypropyl] acetate
CID 23531591
[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
CID 21225087
2-(hydroxymethyl)-2-(tridecoxymethyl)propane-1,3-diol
CID 22035112
2-ethyl-2-(octoxymethyl)propane-1,3-diol
CID 11345608
2,2-bis(decoxymethyl)butan-1-ol
CID 71361310
decanoic acid;7-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]heptanoic acid
CID 87751704
3-octoxypropyl acetate
CID 21272964
2-(2-decoxyethoxy)ethyl acetate
CID 526732
2-(5-butoxypentyl)-2-(octoxymethyl)propane-1,3-diol
CID 58492091
[2-[[3-acetyloxy-2,2-bis(acetyloxymethyl)propoxy]methyl]-2-(acetyloxymethyl)-3-hydroxypropyl] acetate
CID 53423506
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] heptanoate
CID 87881356
[3-hydroxy-2-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-2-(hydroxymethyl)propyl] pentadecanoate
CID 165179854

Frequently Asked Questions

What is the IUPAC name of [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate?
The IUPAC name of [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate (CID 90478238) is [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate.
What is the SMILES notation for [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate?
The canonical SMILES for [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate is CCCCCCCCOCC(CO)(CO)COC(C)=O.
What is the InChIKey of [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate?
The InChIKey is GKIZLYCPROYQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30O5/c1-3-4-5-6-7-8-9-19-12-15(10-16,11-17)13-20-14(2)18/h16-17H,3-13H2,1-2H3.
What are the key properties of [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate?
[2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate has a molecular weight of 290.40 g/mol, XLogP of 1.90, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-bis(hydroxymethyl)-3-octoxypropyl] acetate is sourced from PubChem (CID 90478238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).