[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

C23H32O9 — CID 139946038

IUPAC[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(OCC)OC(=O)C(=C)C
InChIInChI=1S/C23H32O9/c1-10-28-22(32-21(27)17(8)9)23(11-29-18(24)14(2)3,12-30-19(25)15(4)5)13-31-20(26)16(6)7/h22H,2,4,6,8,10-13H2,1,3,5,7,9H3
InChIKeyYOLNQYHNARJZKJ-UHFFFAOYSA-N
MW452.50 g/mol
LogP2.81
Rot. Bonds14

About [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 139946038) has the molecular formula C23H32O9 and a molecular weight of 452.50 g/mol. Its IUPAC name is [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID139946038
Molecular FormulaC23H32O9
Molecular Weight452.50 g/mol
Exact Mass452.20
IUPAC Name[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(OCC)OC(=O)C(=C)C
InChIInChI=1S/C23H32O9/c1-10-28-22(32-21(27)17(8)9)23(11-29-18(24)14(2)3,12-30-19(25)15(4)5)13-31-20(26)16(6)7/h22H,2,4,6,8,10-13H2,1,3,5,7,9H3
InChIKeyYOLNQYHNARJZKJ-UHFFFAOYSA-N
XLogP2.81
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
[3-bromo-2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 154123375
ethyl 2-methylprop-2-enoate
CID 130475774
2,2,2-trihydroxyethyl 2-methylprop-2-enoate
CID 87642108
sodium ethyl 2-methylprop-2-enoate
CID 23346885
ethyl 2-methylprop-2-enoate;phosphane
CID 159151613
ethane;bis(ethyl 2-methylprop-2-enoate)
CID 146295289
ethyl 2-methylprop-2-enoate;methane
CID 159235789
[2-(hydroxymethyl)-3-methoxy-2-(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 54077344
2,2,2-trifluoroethyl 2-methylprop-2-enoate
CID 9608
sodium;ethyl 2-methylprop-2-enoate;hydride
CID 173442862
1-phosphanylpropyl 2-methylprop-2-enoate
CID 155643080

Frequently Asked Questions

What is the IUPAC name of [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (CID 139946038) is [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COC(=O)C(=C)C)(COC(=O)C(=C)C)C(OCC)OC(=O)C(=C)C.
What is the InChIKey of [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is YOLNQYHNARJZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O9/c1-10-28-22(32-21(27)17(8)9)23(11-29-18(24)14(2)3,12-30-19(25)15(4)5)13-31-20(26)16(6)7/h22H,2,4,6,8,10-13H2,1,3,5,7,9H3.
What are the key properties of [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
[3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 452.50 g/mol, XLogP of 2.81, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethoxy-3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 139946038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).