[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

C19H28O4 — CID 139601199

IUPAC[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(CCCCCC)cc1
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-16-9-11-18(12-10-16)22-13-17(20)14-23-19(21)15(2)3/h9-12,17,20H,2,4-8,13-14H2,1,3H3
InChIKeyJGOCZBSPMPBYES-UHFFFAOYSA-N
MW320.43 g/mol
LogP3.67
Rot. Bonds11

About [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate

[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 139601199) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID139601199
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COc1ccc(CCCCCC)cc1
InChIInChI=1S/C19H28O4/c1-4-5-6-7-8-16-9-11-18(12-10-16)22-13-17(20)14-23-19(21)15(2)3/h9-12,17,20H,2,4-8,13-14H2,1,3H3
InChIKeyJGOCZBSPMPBYES-UHFFFAOYSA-N
XLogP3.67
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[2-[2-(4-nonylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 100958381
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
(2R)-3-(4-pentadecylphenoxy)propane-1,2-diol
CID 95907091
[3-methoxy-2-[4-[2-(4-pentylphenoxy)ethoxy]cyclohexyl]propyl] 2-methylprop-2-enoate
CID 142281764
5-[[2-hydroxy-3-[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenoxy]propoxy]carbonylamino]pentyl 2-methylprop-2-enoate
CID 118331489
[3-[4-(dibromomethyl)phenoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 70468740
[2-hydroxy-3-[2-(2-methoxy-4-pentylphenyl)-1-methylindol-6-yl]oxypropyl] 2-methylprop-2-enoate
CID 154601517
(4-dodecylphenyl)methyl-diethyl-[2-(2-methylprop-2-enoyloxy)ethyl]azanium
CID 3023415
[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[2-[[(2R,6S)-6-[[[1-(2-methylprop-2-enoyloxy)-3-(4-nonylphenoxy)propan-2-yl]oxycarbonylamino]methyl]-2-bicyclo[2.2.1]heptanyl]methylcarbamoyloxy]-3-(4-nonylphenoxy)propyl] 2-methylprop-2-enoate
CID 146341792
[(2R)-2-hydroxytetradecyl] 2-methylprop-2-enoate
CID 99121360
1-(4-pentylphenoxy)propan-2-ol
CID 142276328

Frequently Asked Questions

What is the IUPAC name of [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate (CID 139601199) is [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COc1ccc(CCCCCC)cc1.
What is the InChIKey of [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is JGOCZBSPMPBYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O4/c1-4-5-6-7-8-16-9-11-18(12-10-16)22-13-17(20)14-23-19(21)15(2)3/h9-12,17,20H,2,4-8,13-14H2,1,3H3.
What are the key properties of [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 320.43 g/mol, XLogP of 3.67, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-hexylphenoxy)-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139601199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).