[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate

C21H32O5 — CID 155091866

IUPAC[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(CC)COCCCCCCOc1ccccc1
InChIInChI=1S/C21H32O5/c1-4-21(23,17-26-20(22)18(2)3)16-24-14-10-5-6-11-15-25-19-12-8-7-9-13-19/h7-9,12-13,23H,2,4-6,10-11,14-17H2,1,3H3
InChIKeyRVLPPMKCFBLGDL-UHFFFAOYSA-N
MW364.48 g/mol
LogP3.90
Rot. Bonds14

About [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate

[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate (PubChem CID 155091866) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate
PubChem CID155091866
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Name[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)(CC)COCCCCCCOc1ccccc1
InChIInChI=1S/C21H32O5/c1-4-21(23,17-26-20(22)18(2)3)16-24-14-10-5-6-11-15-25-19-12-8-7-9-13-19/h7-9,12-13,23H,2,4-6,10-11,14-17H2,1,3H3
InChIKeyRVLPPMKCFBLGDL-UHFFFAOYSA-N
XLogP3.90
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
2-[2-[2-[2-(2-phenoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 21252575
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
ethoxybenzene;ethyl 2-methylprop-2-enoate
CID 175299667
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2,2-bis(2-methylprop-2-enoyloxymethyl)butyl 2-methylprop-2-enoate;2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;prop-1-en-2-ylbenzene
CID 67914765
8-phenoxyoctan-3-yl 2-methylprop-2-enoate
CID 175400272
benzyl 2-methylprop-2-enoate;2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate;2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate;2-(2-pentoxyethoxy)ethyl 2-methylprop-2-enoate;2-[2-(2-phenoxyethoxy)ethoxy]ethyl 2-methylprop-2-enoate
CID 160754242
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
ethane;methane;phenoxymethyl 2-methylprop-2-enoate
CID 161278326
(2-hydroxy-2-phenylpropyl) 2-methylprop-2-enoate
CID 122518351

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate (CID 155091866) is [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)(CC)COCCCCCCOc1ccccc1.
What is the InChIKey of [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate?
The InChIKey is RVLPPMKCFBLGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O5/c1-4-21(23,17-26-20(22)18(2)3)16-24-14-10-5-6-11-15-25-19-12-8-7-9-13-19/h7-9,12-13,23H,2,4-6,10-11,14-17H2,1,3H3.
What are the key properties of [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate?
[2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate has a molecular weight of 364.48 g/mol, XLogP of 3.90, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-2-(6-phenoxyhexoxymethyl)butyl] 2-methylprop-2-enoate is sourced from PubChem (CID 155091866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).