1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate

C17H31NO4 — CID 142971697

IUPAC1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)C1(C)COC(=O)C(C)(C)N1
InChIInChI=1S/C17H31NO4/c1-7-9-10-13(8-2)14(19)22-12(3)17(6)11-21-15(20)16(4,5)18-17/h12-13,18H,7-11H2,1-6H3
InChIKeyXUDJGMKMHPIWPY-UHFFFAOYSA-N
MW313.44 g/mol
LogP2.82
Rot. Bonds7

About 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate

1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate (PubChem CID 142971697) has the molecular formula C17H31NO4 and a molecular weight of 313.44 g/mol. Its IUPAC name is 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate.

Molecular Properties

Compound Name1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate
PubChem CID142971697
Molecular FormulaC17H31NO4
Molecular Weight313.44 g/mol
Exact Mass313.23
IUPAC Name1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate
SMILESCCCCC(CC)C(=O)OC(C)C1(C)COC(=O)C(C)(C)N1
InChIInChI=1S/C17H31NO4/c1-7-9-10-13(8-2)14(19)22-12(3)17(6)11-21-15(20)16(4,5)18-17/h12-13,18H,7-11H2,1-6H3
InChIKeyXUDJGMKMHPIWPY-UHFFFAOYSA-N
XLogP2.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-hydroxyethyl 2-ethylhexanoate
CID 22112693
pentan-3-yl 2-ethylhexanoate
CID 22213614
1-(2-methylpropanoyloxy)ethyl 2-ethylhexanoate
CID 171426062
5-(2-ethylhexanoylperoxy)hexan-2-yl 2-ethylhexaneperoxoate
CID 57193708
2,3-bis(2-ethylhexanoyloxy)butanedioic acid
CID 19746940
[2-[(2R)-2-ethylhexanoyl]oxy-3-[(2S)-2-ethylhexanoyl]oxypropyl] (2R)-2-ethylhexanoate
CID 73416086
1,1,1,3,3,3-hexafluoropropan-2-yl (2R)-2-ethylhexanoate
CID 125478870
2,2-dimethylpropyl 2-ethylhexanoate
CID 22213615
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
[(2S)-1-[[(2S)-2-[(2R)-2-ethylhexanoyl]oxypropanoyl]amino]propan-2-yl] (2R)-2-ethylhexanoate
CID 98101080
trimethylplumbyl 2-ethylhexanoate
CID 16683317
3-[(2S)-2-ethylhexanoyl]oxypropyl (2R)-2-ethylhexanoate
CID 125473302

Frequently Asked Questions

What is the IUPAC name of 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate?
The IUPAC name of 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate (CID 142971697) is 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate.
What is the SMILES notation for 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate?
The canonical SMILES for 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate is CCCCC(CC)C(=O)OC(C)C1(C)COC(=O)C(C)(C)N1.
What is the InChIKey of 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate?
The InChIKey is XUDJGMKMHPIWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO4/c1-7-9-10-13(8-2)14(19)22-12(3)17(6)11-21-15(20)16(4,5)18-17/h12-13,18H,7-11H2,1-6H3.
What are the key properties of 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate?
1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate has a molecular weight of 313.44 g/mol, XLogP of 2.82, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5,5-trimethyl-6-oxomorpholin-3-yl)ethyl 2-ethylhexanoate is sourced from PubChem (CID 142971697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).