1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate

C40H52O10 — CID 167577946

IUPAC1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=Cc1cccc(OC(C)OCC)c1.C=Cc1ccccc1OC(C)OCC
InChIInChI=1S/C16H20O6.2C12H16O2/c1-9(2)14(18)20-8-13(17)22-16-5-10-3-11(6-16)15(19)21-12(4-10)7-16;1-4-11-7-6-8-12(9-11)14-10(3)13-5-2;1-4-11-8-6-7-9-12(11)14-10(3)13-5-2/h10-12H,1,3-8H2,2H3;2*4,6-10H,1,5H2,2-3H3
InChIKeyGUBVTFORARAIRR-UHFFFAOYSA-N
MW692.85 g/mol
LogP7.70
Rot. Bonds14

About 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate

1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate (PubChem CID 167577946) has the molecular formula C40H52O10 and a molecular weight of 692.85 g/mol. Its IUPAC name is 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate
PubChem CID167577946
Molecular FormulaC40H52O10
Molecular Weight692.85 g/mol
Exact Mass692.36
IUPAC Name1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=Cc1cccc(OC(C)OCC)c1.C=Cc1ccccc1OC(C)OCC
InChIInChI=1S/C16H20O6.2C12H16O2/c1-9(2)14(18)20-8-13(17)22-16-5-10-3-11(6-16)15(19)21-12(4-10)7-16;1-4-11-7-6-8-12(9-11)14-10(3)13-5-2;1-4-11-8-6-7-9-12(11)14-10(3)13-5-2/h10-12H,1,3-8H2,2H3;2*4,6-10H,1,5H2,2-3H3
InChIKeyGUBVTFORARAIRR-UHFFFAOYSA-N
XLogP7.70
TPSA115.82 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.85
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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'}

Analyze 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 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

Frequently Asked Questions

What is the IUPAC name of 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate?
The IUPAC name of 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate (CID 167577946) is 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate.
What is the SMILES notation for 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate?
The canonical SMILES for 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(=O)OC12CC3CC(C1)OC(=O)C(C3)C2.C=Cc1cccc(OC(C)OCC)c1.C=Cc1ccccc1OC(C)OCC.
What is the InChIKey of 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate?
The InChIKey is GUBVTFORARAIRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6.2C12H16O2/c1-9(2)14(18)20-8-13(17)22-16-5-10-3-11(6-16)15(19)21-12(4-10)7-16;1-4-11-7-6-8-12(9-11)14-10(3)13-5-2;1-4-11-8-6-7-9-12(11)14-10(3)13-5-2/h10-12H,1,3-8H2,2H3;2*4,6-10H,1,5H2,2-3H3.
What are the key properties of 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate?
1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate has a molecular weight of 692.85 g/mol, XLogP of 7.70, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethenyl-2-(1-ethoxyethoxy)benzene;1-ethenyl-3-(1-ethoxyethoxy)benzene;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-1-yl)oxy]ethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 167577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).