[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C15H20O4 — CID 59609188

IUPAC[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C15H20O4/c1-10(2)15(17)19-9-13(16)8-18-14-6-11(3)5-12(4)7-14/h5-7,13,16H,1,8-9H2,2-4H3
InChIKeyKJEMFLVKAKROMV-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.16
Rot. Bonds6

About [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 59609188) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID59609188
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Name[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1cc(C)cc(C)c1
InChIInChI=1S/C15H20O4/c1-10(2)15(17)19-9-13(16)8-18-14-6-11(3)5-12(4)7-14/h5-7,13,16H,1,8-9H2,2-4H3
InChIKeyKJEMFLVKAKROMV-UHFFFAOYSA-N
XLogP2.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.16
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

[2-hydroxy-3-[2-[[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3,5-dimethylphenyl]methyl]-4,6-dimethylphenoxy]propyl] 2-methylprop-2-enoate
CID 58185814
[3-(4-tert-butylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate;[2-hydroxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 157088737
[3-(3,4-dichlorophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70628472
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-[3-(trifluoromethoxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 177277226
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 4,6-diacetylbenzene-1,3-dicarboxylate
CID 134575101
[3-(2,6-diiodophenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 171726401
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
CID 139601199
(1-hydroxy-3-phenoxypropan-2-yl) 2-methylprop-2-enoate;(2-hydroxy-3-phenoxypropyl) 2-methylprop-2-enoate
CID 160914554
[2-hydroxy-3-(2,3,5-triiodophenoxy)propyl] 2-methylprop-2-enoate
CID 156533989

Frequently Asked Questions

What is the IUPAC name of [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 59609188) is [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1cc(C)cc(C)c1.
What is the InChIKey of [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is KJEMFLVKAKROMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-10(2)15(17)19-9-13(16)8-18-14-6-11(3)5-12(4)7-14/h5-7,13,16H,1,8-9H2,2-4H3.
What are the key properties of [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 264.32 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,5-dimethylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59609188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).