[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

C15H26O4 — CID 139671212

IUPAC[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H26O4/c1-6-8-9-13(7-2)10-18-15(17)12(5)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3
InChIKeyXYZORYRTLSPUFX-UHFFFAOYSA-N
MW270.37 g/mol
LogP3.25
Rot. Bonds9

About [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate

[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (PubChem CID 139671212) has the molecular formula C15H26O4 and a molecular weight of 270.37 g/mol. Its IUPAC name is [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
PubChem CID139671212
Molecular FormulaC15H26O4
Molecular Weight270.37 g/mol
Exact Mass270.18
IUPAC Name[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)C(=O)OCC(CC)CCCC
InChIInChI=1S/C15H26O4/c1-6-8-9-13(7-2)10-18-15(17)12(5)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3
InChIKeyXYZORYRTLSPUFX-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.37
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(2S)-2-ethylhexyl] 2-methylprop-2-enoate
CID 6993188
(1-butoxy-1-oxopropan-2-yl) 2-methylprop-2-enoate
CID 58027740
2-ethylhexyl (2S)-2-amino-3-methylbutanoate
CID 61302679
2-ethylhexyl 2-methylbutanoate
CID 3023949
4-O-(2-ethylhexyl) 1-O-propan-2-yl 2-methylidenebutanedioate
CID 139842373
4-ethyloctyl 2-methylprop-2-enoate
CID 57022473
[(2R)-2-ethylhexoxy]carbonyloxy [(2S)-2-ethylhexyl] carbonate
CID 94863795
2-ethylhexyl 2-(aminomethyl)-3-methylbutanoate
CID 65220547
1-(2-ethylhexoxycarbonyloxy)propan-2-yl 2-ethylhexyl carbonate
CID 59502797
(2-ethyl-6-hydroxyhexyl) 2-methylprop-2-enoate
CID 87140924
8-ethyldodecan-6-yl 2-methylprop-2-enoate
CID 18995565
2-ethylhexyl 4-ethyl-2-methyloctanoate
CID 150137070

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The IUPAC name of [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate (CID 139671212) is [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)C(=O)OCC(CC)CCCC.
What is the InChIKey of [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
The InChIKey is XYZORYRTLSPUFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O4/c1-6-8-9-13(7-2)10-18-15(17)12(5)19-14(16)11(3)4/h12-13H,3,6-10H2,1-2,4-5H3.
What are the key properties of [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate?
[1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate has a molecular weight of 270.37 g/mol, XLogP of 3.25, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethylhexoxy)-1-oxopropan-2-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 139671212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).