2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate

C18H34O4 — CID 101288859

IUPAC2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
SMILESCCC1OC1CCCCCCCCCCC(=O)OCC(C)O
InChIInChI=1S/C18H34O4/c1-3-16-17(22-16)12-10-8-6-4-5-7-9-11-13-18(20)21-14-15(2)19/h15-17,19H,3-14H2,1-2H3
InChIKeyJPXIBHUGADYITM-UHFFFAOYSA-N
MW314.47 g/mol
LogP3.99
Rot. Bonds14

About 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate

2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate (PubChem CID 101288859) has the molecular formula C18H34O4 and a molecular weight of 314.47 g/mol. Its IUPAC name is 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate.

Molecular Properties

Compound Name2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
PubChem CID101288859
Molecular FormulaC18H34O4
Molecular Weight314.47 g/mol
Exact Mass314.25
IUPAC Name2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate
SMILESCCC1OC1CCCCCCCCCCC(=O)OCC(C)O
InChIInChI=1S/C18H34O4/c1-3-16-17(22-16)12-10-8-6-4-5-7-9-11-13-18(20)21-14-15(2)19/h15-17,19H,3-14H2,1-2H3
InChIKeyJPXIBHUGADYITM-UHFFFAOYSA-N
XLogP3.99
TPSA59.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]ethyl] 8-(3-octyloxiran-2-yl)octanoate
CID 118438595
methyl 16-[(2S,3R)-3-ethyloxiran-2-yl]hexadecanoate
CID 53309116
2-[6-(3-hexyloxiran-2-yl)hexanoyloxy]propyl 6-(3-hexyloxiran-2-yl)hexanoate
CID 101288816
2-hydroxypropyl tricosanoate
CID 102118698
[(2R)-2-hydroxypropyl] dodecanoate
CID 73416019
1-[8-(3-octyloxiran-2-yl)octanoyloxy]propan-2-yl 10-hydroxyoctadecanoate
CID 89242229
[3-[8-[3-[[3-[(3-ethyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate;[2-[5-[3-[[3-[(3-methyloxiran-2-yl)methyl]oxiran-2-yl]methyl]oxiran-2-yl]pentanoyloxy]-3-[8-[3-[(3-pentyloxiran-2-yl)methyl]oxiran-2-yl]octanoyloxy]propyl] 8-(3-octyloxiran-2-yl)octanoate
CID 157473482
ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288709
2-[9-(3-propyloxiran-2-yl)nonanoyloxy]ethyl 9-(3-propyloxiran-2-yl)nonanoate
CID 101288783
2-ethylhexyl 8-[3-(2-hydroxyoctyl)oxiran-2-yl]octanoate
CID 159360050
[2-[8-[(2S,3R)-3-[[(2S,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]-3-[8-[(2S,3R)-3-[[(2S,3R)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoyloxy]propyl] 8-[(2R,3S)-3-[[(2R,3S)-3-pentyloxiran-2-yl]methyl]oxiran-2-yl]octanoate
CID 124745974
17-[(2S,3R)-3-ethyloxiran-2-yl]heptadecanoic acid
CID 118711036

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate?
The IUPAC name of 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate (CID 101288859) is 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate.
What is the SMILES notation for 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate?
The canonical SMILES for 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate is CCC1OC1CCCCCCCCCCC(=O)OCC(C)O.
What is the InChIKey of 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate?
The InChIKey is JPXIBHUGADYITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34O4/c1-3-16-17(22-16)12-10-8-6-4-5-7-9-11-13-18(20)21-14-15(2)19/h15-17,19H,3-14H2,1-2H3.
What are the key properties of 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate?
2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate has a molecular weight of 314.47 g/mol, XLogP of 3.99, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropyl 11-(3-ethyloxiran-2-yl)undecanoate is sourced from PubChem (CID 101288859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).