2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate

C21H26O7 — CID 58004905

IUPAC2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
SMILESC=C(C)C(=O)OCC(COCCOC(=O)c1ccc(C)cc1)OC(=O)C(=C)C
InChIInChI=1S/C21H26O7/c1-14(2)19(22)27-13-18(28-20(23)15(3)4)12-25-10-11-26-21(24)17-8-6-16(5)7-9-17/h6-9,18H,1,3,10-13H2,2,4-5H3
InChIKeyKODCAKGISMLMSI-UHFFFAOYSA-N
MW390.43 g/mol
LogP2.78
Rot. Bonds11

About 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate

2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate (PubChem CID 58004905) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate.

Molecular Properties

Compound Name2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
PubChem CID58004905
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate
SMILESC=C(C)C(=O)OCC(COCCOC(=O)c1ccc(C)cc1)OC(=O)C(=C)C
InChIInChI=1S/C21H26O7/c1-14(2)19(22)27-13-18(28-20(23)15(3)4)12-25-10-11-26-21(24)17-8-6-16(5)7-9-17/h6-9,18H,1,3,10-13H2,2,4-5H3
InChIKeyKODCAKGISMLMSI-UHFFFAOYSA-N
XLogP2.78
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 4-methylbenzoate
CID 20723903
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-hydroxybenzoate
CID 118331665
1,3-bis(2-methylprop-2-enoyloxy)propan-2-yl 4-cyclohexa-1,3-dien-1-ylbenzoate
CID 70639945
2-(2-methylprop-2-enoyloxy)ethyl 4-(4-hydroxyphenyl)benzoate
CID 89122297
2-(3-methylbuta-1,3-dien-2-yloxy)ethyl 4-[4-[2-(2-methylprop-2-enoyloxy)ethoxycarbonyl]phenyl]benzoate
CID 130395135
2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethyl 4-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-phenoxypropoxy]benzoate
CID 118331643
4-O-[9-methyl-7-(4-methylbenzoyl)oxy-9H-fluoren-2-yl] 1-O-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl] benzene-1,4-dicarboxylate
CID 59221186
2-(2-methylprop-2-enoyloxy)ethyl 4-(2-phenylphenyl)benzoate
CID 174745989
[2-methoxy-3-(4-methylphenoxy)propyl] 2-methylprop-2-enoate
CID 59609170
1-O-[2-[2-[4-[(4-methylbenzoyl)oxymethylsulfanylmethoxycarbonyl]benzoyl]oxyethylsulfanyl]ethyl] 4-O-(2-methylprop-2-enoyloxymethyl) benzene-1,4-dicarboxylate
CID 176734652
[2-hydroxy-2-(4-methylphenyl)ethyl] 2-methylprop-2-enoate
CID 70388302
[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[1,3-bis(2-methylprop-2-enoyloxy)propan-2-yloxycarbonyloxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxycarbonyloxy]-3-hydroxypropyl] 2-methylprop-2-enoate
CID 164782011

Frequently Asked Questions

What is the IUPAC name of 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate?
The IUPAC name of 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate (CID 58004905) is 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate.
What is the SMILES notation for 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate?
The canonical SMILES for 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate is C=C(C)C(=O)OCC(COCCOC(=O)c1ccc(C)cc1)OC(=O)C(=C)C.
What is the InChIKey of 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate?
The InChIKey is KODCAKGISMLMSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-14(2)19(22)27-13-18(28-20(23)15(3)4)12-25-10-11-26-21(24)17-8-6-16(5)7-9-17/h6-9,18H,1,3,10-13H2,2,4-5H3.
What are the key properties of 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate?
2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate has a molecular weight of 390.43 g/mol, XLogP of 2.78, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3-bis(2-methylprop-2-enoyloxy)propoxy]ethyl 4-methylbenzoate is sourced from PubChem (CID 58004905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).