4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate

C24H28O8 — CID 141426021

IUPAC4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=Cc1ccccc1C(C)(OC(=O)CCC(=O)OC(C)OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C24H28O8/c1-8-18-11-9-10-12-19(18)24(7,32-23(28)16(4)5)31-21(26)14-13-20(25)29-17(6)30-22(27)15(2)3/h8-12,17H,1-2,4,13-14H2,3,5-7H3
InChIKeyJSYKCFXVVOCZDF-UHFFFAOYSA-N
MW444.48 g/mol
LogP3.95
Rot. Bonds11

About 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate

4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate (PubChem CID 141426021) has the molecular formula C24H28O8 and a molecular weight of 444.48 g/mol. Its IUPAC name is 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate.

Molecular Properties

Compound Name4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate
PubChem CID141426021
Molecular FormulaC24H28O8
Molecular Weight444.48 g/mol
Exact Mass444.18
IUPAC Name4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate
SMILESC=Cc1ccccc1C(C)(OC(=O)CCC(=O)OC(C)OC(=O)C(=C)C)OC(=O)C(=C)C
InChIInChI=1S/C24H28O8/c1-8-18-11-9-10-12-19(18)24(7,32-23(28)16(4)5)31-21(26)14-13-20(25)29-17(6)30-22(27)15(2)3/h8-12,17H,1-2,4,13-14H2,3,5-7H3
InChIKeyJSYKCFXVVOCZDF-UHFFFAOYSA-N
XLogP3.95
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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

Dibutyl Phthalate
CID 3026
Diethyl Phthalate
CID 6781
Diisobutyl phthalate
CID 6782
di-N-Octyl Phthalate
CID 8346
Dipentyl phthalate
CID 8561
Di(2-ethylhexyl) phthalate
CID 8343
Dipropyl phthalate
CID 8559
Dihexyl phthalate
CID 6786
Dinonyl phthalate
CID 6787
Diundecyl phthalate
CID 19283
2-Ethylhexyl butyl phthalate
CID 6818
Octyl decyl phthalate
CID 8380

Frequently Asked Questions

What is the IUPAC name of 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The IUPAC name of 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate (CID 141426021) is 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate.
What is the SMILES notation for 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The canonical SMILES for 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate is C=Cc1ccccc1C(C)(OC(=O)CCC(=O)OC(C)OC(=O)C(=C)C)OC(=O)C(=C)C.
What is the InChIKey of 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
The InChIKey is JSYKCFXVVOCZDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O8/c1-8-18-11-9-10-12-19(18)24(7,32-23(28)16(4)5)31-21(26)14-13-20(25)29-17(6)30-22(27)15(2)3/h8-12,17H,1-2,4,13-14H2,3,5-7H3.
What are the key properties of 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate?
4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate has a molecular weight of 444.48 g/mol, XLogP of 3.95, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-[1-(2-ethenylphenyl)-1-(2-methylprop-2-enoyloxy)ethyl] 1-O-[1-(2-methylprop-2-enoyloxy)ethyl] butanedioate is sourced from PubChem (CID 141426021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).