2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate

C34H38O13 — CID 170291208

IUPAC2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C34H38O13/c1-22(2)28(35)43-17-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)44-18-34(19-45-29(36)23(3)4,20-46-32(39)30(37)41-5)21-47-33(40)31(38)42-6/h9-16H,1,3,7-8,17-21H2,2,4-6H3
InChIKeySVHGBWLKDZUWLW-UHFFFAOYSA-N
MW654.66 g/mol
LogP3.32
Rot. Bonds16

About 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate

2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate (PubChem CID 170291208) has the molecular formula C34H38O13 and a molecular weight of 654.66 g/mol. Its IUPAC name is 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
PubChem CID170291208
Molecular FormulaC34H38O13
Molecular Weight654.66 g/mol
Exact Mass654.23
IUPAC Name2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCCCc1ccc(-c2ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC)cc2)cc1
InChIInChI=1S/C34H38O13/c1-22(2)28(35)43-17-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)44-18-34(19-45-29(36)23(3)4,20-46-32(39)30(37)41-5)21-47-33(40)31(38)42-6/h9-16H,1,3,7-8,17-21H2,2,4-6H3
InChIKeySVHGBWLKDZUWLW-UHFFFAOYSA-N
XLogP3.32
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.66
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
2-O-[2-[(2-ethoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-(4-octylphenyl)ethyl]phenyl]phenoxy]propyl] 1-O-ethyl oxalate
CID 155156426
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[5-[3-(4-hexylphenoxy)propyl]-2-[4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxopropanoyloxy)-2-(2-oxopropanoyloxymethyl)propoxy]phenyl]phenyl]methyl 2-methylprop-2-enoate
CID 155156142
[2-[[4-[4-[3-(4-hexylphenoxy)propyl]-2-(2-methylprop-2-enoyloxymethyl)phenyl]phenoxy]methyl]-2-(2-methylprop-2-enoyloxymethyl)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 155156566
2-O-[2-[[5-ethyl-2-[3-(2-methylprop-2-enoyloxy)propyl]-4-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156342
CID 175978198
CID 175978198
[2-[[4-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(4-methoxy-2-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-methoxy-2-oxobutanoate
CID 155156178
3-O-[2-[[4-[2,6-difluoro-4-(4-heptylphenyl)phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(3-methoxy-3-oxopropanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl propanedioate
CID 155156548
3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
3-[2-[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propoxy]-5-[4-[3-(4-hexylphenyl)propanoyloxy]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 155156799
2-[4-[4-(2-propanoyloxyethoxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 163508715

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate (CID 170291208) is 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate is C=C(C)C(=O)OCCCc1ccc(-c2ccc(OCC(COC(=O)C(=C)C)(COC(=O)C(=O)OC)COC(=O)C(=O)OC)cc2)cc1.
What is the InChIKey of 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate?
The InChIKey is SVHGBWLKDZUWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38O13/c1-22(2)28(35)43-17-7-8-24-9-11-25(12-10-24)26-13-15-27(16-14-26)44-18-34(19-45-29(36)23(3)4,20-46-32(39)30(37)41-5)21-47-33(40)31(38)42-6/h9-16H,1,3,7-8,17-21H2,2,4-6H3.
What are the key properties of 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate?
2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate has a molecular weight of 654.66 g/mol, XLogP of 3.32, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate is sourced from PubChem (CID 170291208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).