[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate

C15H20O4 — CID 166047713

IUPAC[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1c(C)cccc1CC
InChIInChI=1S/C15H20O4/c1-4-12-8-6-7-11(3)15(12)19-10-13(16)9-18-14(17)5-2/h5-8,13,16H,2,4,9-10H2,1,3H3
InChIKeyTZCPNHXNNQUPAH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.03
Rot. Bonds7

About [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate

[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate (PubChem CID 166047713) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate
PubChem CID166047713
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(O)COc1c(C)cccc1CC
InChIInChI=1S/C15H20O4/c1-4-12-8-6-7-11(3)15(12)19-10-13(16)9-18-14(17)5-2/h5-8,13,16H,2,4,9-10H2,1,3H3
InChIKeyTZCPNHXNNQUPAH-UHFFFAOYSA-N
XLogP2.03
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-butan-2-ylphenoxy)-2-hydroxypropyl] prop-2-enoate
CID 23517808
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3,5-dimethylphenyl]-2-adamantyl]-2,6-dimethylphenoxy]propyl] prop-2-enoate
CID 59459900
3-[2-(hydroxymethyl)-6-methylphenoxy]propane-1,2-diol
CID 112612371
[3-(4-fluorophenoxy)-2-hydroxypropyl] prop-2-enoate
CID 139559416
(2-methyl-6-propylphenyl) prop-2-enoate
CID 141217583
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
(2-hydroxy-3-phenoxypropyl) prop-2-enoate;2-(phenoxymethyl)oxirane;propane
CID 91150847
(2-hydroxy-3-naphthalen-2-yloxypropyl) prop-2-enoate
CID 58021551
[(2R)-2-hydroxy-3-(2-phenylphenoxy)propyl] prop-2-enoate
CID 129405839
[3-[4-[2-[4-(3-acetyloxy-2-hydroxypropoxy)phenyl]propan-2-yl]phenoxy]-2-hydroxypropyl] prop-2-enoate
CID 166781676
(2-hydroxy-3-prop-2-enoyloxypropyl) 2-tert-butyl-2,3,3-trimethylbutanoate
CID 123574852
[2-hydroxy-3-[3-(2-hydroxy-3-prop-2-enoyloxypropoxy)-5-[1,2,2-tris[3,5-bis(2-hydroxy-3-prop-2-enoyloxypropoxy)phenyl]ethyl]phenoxy]propyl] prop-2-enoate
CID 59476740

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The IUPAC name of [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate (CID 166047713) is [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate.
What is the SMILES notation for [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The canonical SMILES for [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate is C=CC(=O)OCC(O)COc1c(C)cccc1CC.
What is the InChIKey of [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate?
The InChIKey is TZCPNHXNNQUPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-4-12-8-6-7-11(3)15(12)19-10-13(16)9-18-14(17)5-2/h5-8,13,16H,2,4,9-10H2,1,3H3.
What are the key properties of [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate?
[3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethyl-6-methylphenoxy)-2-hydroxypropyl] prop-2-enoate is sourced from PubChem (CID 166047713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).