prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate

C22H28O8 — CID 158794411

IUPACprop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)Cc1cc(CC(=O)OC)ccc1C
InChIInChI=1S/C22H28O8/c1-4-19(23)29-15-30-20(24)8-6-5-7-11-28-22(26)14-18-12-17(10-9-16(18)2)13-21(25)27-3/h4,9-10,12H,1,5-8,11,13-15H2,2-3H3
InChIKeyXVICVRSZGIYUPY-UHFFFAOYSA-N
MW420.46 g/mol
LogP2.59
Rot. Bonds13

About prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate

prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate (PubChem CID 158794411) has the molecular formula C22H28O8 and a molecular weight of 420.46 g/mol. Its IUPAC name is prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate.

Molecular Properties

Compound Nameprop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate
PubChem CID158794411
Molecular FormulaC22H28O8
Molecular Weight420.46 g/mol
Exact Mass420.18
IUPAC Nameprop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate
SMILESC=CC(=O)OCOC(=O)CCCCCOC(=O)Cc1cc(CC(=O)OC)ccc1C
InChIInChI=1S/C22H28O8/c1-4-19(23)29-15-30-20(24)8-6-5-7-11-28-22(26)14-18-12-17(10-9-16(18)2)13-21(25)27-3/h4,9-10,12H,1,5-8,11,13-15H2,2-3H3
InChIKeyXVICVRSZGIYUPY-UHFFFAOYSA-N
XLogP2.59
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-[4-methyl-3-[2-oxo-2-[3-(3-phenylpropanoyloxy)propoxy]ethyl]phenyl]acetyl]oxypropyl 3-phenylpropanoate
CID 158267909
ethyl 6-[6-[6-[6-[6-[6-(6-prop-2-enoyloxyhexanoyloxy)hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoyloxy]hexanoate
CID 100953940
6-prop-2-enoyloxyhexyl octanoate
CID 54500825
2-prop-2-enoyloxyethyl 6-[3-oxo-3-(propylamino)propanoyl]oxyhexanoate
CID 59645598
4-prop-2-enoyloxybutyl 6-hydroxyhexanoate
CID 141175225
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
2-prop-2-enoyloxyethyl 6-[6-[3-oxo-3-[2-(propanoylamino)ethylamino]propanoyl]oxyhexanoyloxy]hexanoate
CID 58050817
methyl 2-(5-hydrazinyl-2-methylphenyl)acetate
CID 130777805
[4-[4-[(dimethylamino)methyl]phenyl]phenyl]methyl 6-prop-2-enoyloxyhexanoate
CID 88988930
4-(3-fluoro-4-methylphenoxy)butyl prop-2-enoate
CID 59747405
methyl 4-[2-(3-aminophenyl)acetyl]oxybutanoate
CID 62498068
4-oxo-4-[6-oxo-6-[6-oxo-6-(2-prop-2-enoyloxyethoxy)hexoxy]hexoxy]butanoic acid;4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoic acid
CID 159615656

Frequently Asked Questions

What is the IUPAC name of prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate?
The IUPAC name of prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate (CID 158794411) is prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate.
What is the SMILES notation for prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate?
The canonical SMILES for prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate is C=CC(=O)OCOC(=O)CCCCCOC(=O)Cc1cc(CC(=O)OC)ccc1C.
What is the InChIKey of prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate?
The InChIKey is XVICVRSZGIYUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O8/c1-4-19(23)29-15-30-20(24)8-6-5-7-11-28-22(26)14-18-12-17(10-9-16(18)2)13-21(25)27-3/h4,9-10,12H,1,5-8,11,13-15H2,2-3H3.
What are the key properties of prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate?
prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate has a molecular weight of 420.46 g/mol, XLogP of 2.59, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enoyloxymethyl 6-[2-[5-(2-methoxy-2-oxoethyl)-2-methylphenyl]acetyl]oxyhexanoate is sourced from PubChem (CID 158794411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).