2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

C46H56O15 — CID 155156392

IUPAC2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=O)OC)(COC(=O)C(=O)OC)COc1ccc(-c2cc(OC(=O)C(=C)C)c(C3CCC(CCCCC)CC3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C46H56O15/c1-10-11-12-13-31-14-16-32(17-15-31)35-22-38(61-41(49)30(6)7)36(23-37(35)60-40(48)29(4)5)33-18-20-34(21-19-33)56-24-46(25-57-39(47)28(2)3,26-58-44(52)42(50)54-8)27-59-45(53)43(51)55-9/h18-23,31-32H,2,4,6,10-17,24-27H2,1,3,5,7-9H3
InChIKeyMBYFDGWCAMYIGX-UHFFFAOYSA-N
MW848.94 g/mol
LogP7.09
Rot. Bonds20

About 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate

2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (PubChem CID 155156392) has the molecular formula C46H56O15 and a molecular weight of 848.94 g/mol. Its IUPAC name is 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
PubChem CID155156392
Molecular FormulaC46H56O15
Molecular Weight848.94 g/mol
Exact Mass848.36
IUPAC Name2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
SMILESC=C(C)C(=O)OCC(COC(=O)C(=O)OC)(COC(=O)C(=O)OC)COc1ccc(-c2cc(OC(=O)C(=C)C)c(C3CCC(CCCCC)CC3)cc2OC(=O)C(=C)C)cc1
InChIInChI=1S/C46H56O15/c1-10-11-12-13-31-14-16-32(17-15-31)35-22-38(61-41(49)30(6)7)36(23-37(35)60-40(48)29(4)5)33-18-20-34(21-19-33)56-24-46(25-57-39(47)28(2)3,26-58-44(52)42(50)54-8)27-59-45(53)43(51)55-9/h18-23,31-32H,2,4,6,10-17,24-27H2,1,3,5,7-9H3
InChIKeyMBYFDGWCAMYIGX-UHFFFAOYSA-N
XLogP7.09
TPSA193.33 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate with MolForge

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Related Compounds

4-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl butanedioate
CID 155619816
1-O-[2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 4-O-methyl 2-methylidenebutanedioate
CID 155156569
4-[4-[4-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
2-O-[2-[(3,3-dimethyloxiran-2-yl)oxymethyl]-2-[[4-[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]-3-[2-(2-methoxyethoxy)-2-oxoacetyl]oxypropyl] 1-O-(2-methoxyethyl) oxalate
CID 155156861
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
2-O-[2-[[4-[2-fluoro-4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]-2-[3-(2-methylprop-2-enoyloxy)propyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate
CID 155156684
[2,2-bis[(2-cyanoacetyl)oxymethyl]-3-[4-[2-ethyl-4-(4-pentylcyclohexyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenoxy]propyl] 2-methylprop-2-enoate
CID 155156367
4-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)phenyl]-3-(2-methylprop-2-enoyloxymethyl)phenoxy]methyl]-2-[[(E)-4-methoxy-4-oxobut-2-enoyl]oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl (E)-but-2-enedioate
CID 155156563
[4-[3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[2-(2-methylprop-2-enoyloxymethyl)-3-(2-oxobutanoyloxy)-2-(2-oxobutanoyloxymethyl)propoxy]phenyl]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 155156751
2-[3-ethyl-4-(4-pentylcyclohexyl)phenoxy]ethyl 2-methylprop-2-enoate;N-methylmethanamine
CID 142282043
3-O-[2-[[4-[2-fluoro-4-(4-pentylcyclohexyl)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 155156116
[2-[[5-ethyl-2-[3-(2-oxopropanoyloxy)propyl]-4-[4-[4-(4-pentylcyclohexyl)cyclohexyl]phenyl]phenoxy]methyl]-3-hydroxy-2-(hydroxymethyl)propyl] 2-methylprop-2-enoate
CID 155156930

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate (CID 155156392) is 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is C=C(C)C(=O)OCC(COC(=O)C(=O)OC)(COC(=O)C(=O)OC)COc1ccc(-c2cc(OC(=O)C(=C)C)c(C3CCC(CCCCC)CC3)cc2OC(=O)C(=C)C)cc1.
What is the InChIKey of 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
The InChIKey is MBYFDGWCAMYIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56O15/c1-10-11-12-13-31-14-16-32(17-15-31)35-22-38(61-41(49)30(6)7)36(23-37(35)60-40(48)29(4)5)33-18-20-34(21-19-33)56-24-46(25-57-39(47)28(2)3,26-58-44(52)42(50)54-8)27-59-45(53)43(51)55-9/h18-23,31-32H,2,4,6,10-17,24-27H2,1,3,5,7-9H3.
What are the key properties of 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate?
2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate has a molecular weight of 848.94 g/mol, XLogP of 7.09, 20 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-[[4-[2,5-bis(2-methylprop-2-enoyloxy)-4-(4-pentylcyclohexyl)phenyl]phenoxy]methyl]-2-[(2-methoxy-2-oxoacetyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)propyl] 1-O-methyl oxalate is sourced from PubChem (CID 155156392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).