1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate

C37H46O10 — CID 134236325

IUPAC1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=C(C)C(=O)OC(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C37H46O10/c1-22(2)35(40)45-24(4)21-44-34(39)17-16-33(38)43-19-18-28-8-14-31(15-9-28)46-36(41)29-10-12-30(13-11-29)37(42)47-32-20-23(3)25(5)26(6)27(32)7/h8-9,14-15,20,24,29-30H,1,10-13,16-19,21H2,2-7H3
InChIKeyDFTHLQUPCOZSHG-UHFFFAOYSA-N
MW650.76 g/mol
LogP6.15
Rot. Bonds14

About 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate

1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate (PubChem CID 134236325) has the molecular formula C37H46O10 and a molecular weight of 650.76 g/mol. Its IUPAC name is 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate
PubChem CID134236325
Molecular FormulaC37H46O10
Molecular Weight650.76 g/mol
Exact Mass650.31
IUPAC Name1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate
SMILESC=C(C)C(=O)OC(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(C)c(C)c3C)CC2)cc1
InChIInChI=1S/C37H46O10/c1-22(2)35(40)45-24(4)21-44-34(39)17-16-33(38)43-19-18-28-8-14-31(15-9-28)46-36(41)29-10-12-30(13-11-29)37(42)47-32-20-23(3)25(5)26(6)27(32)7/h8-9,14-15,20,24,29-30H,1,10-13,16-19,21H2,2-7H3
InChIKeyDFTHLQUPCOZSHG-UHFFFAOYSA-N
XLogP6.15
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.76
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912174
4-O-[3-methyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140912147
1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] 4-O-[2,3,5-trimethyl-4-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] cyclohexane-1,4-dicarboxylate
CID 140912162
4-O-[2-(dicyanomethylidene)-5-methyl-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291087
4-[4-[2-[4-(2-acetyloxyethoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 135188766
4-O-[4,5-dimethyl-2,3-bis(sulfanyl)phenyl] 1-O-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 146370193
1-O-(4-methylphenyl) 4-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 162495804
4-O-[2-(dicyanomethylidene)-5,6-dimethyl-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[1-(2-prop-2-enoyloxypropoxy)propan-2-yloxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 121291065
4-O-[(2Z)-2-[cyano(isocyano)methylidene]-4-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-1,3-benzodithiol-7-yl] 1-O-[4-[2-[4-oxo-4-[2-(1-prop-2-enoyloxypropan-2-yloxy)propoxy]butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 140710904
4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexane-1-carboxylic acid
CID 121288869
4-O-[4-[4-[4-[2-[4-(2,2-dimethyl-5-oxohept-6-enoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenyl] 1-O-[4-[2-[4-[2-[4-[4-[4-[4-[4-[2-[4-(2,2-dimethyl-3-prop-2-enoyloxypropoxy)-4-oxobutanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxy-2,3-dimethylphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl]ethoxy]-4-oxobutanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 169077986
4-O-[4-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexanecarbonyl]oxyalumanyl 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate
CID 163438771

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate?
The IUPAC name of 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate (CID 134236325) is 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate?
The canonical SMILES for 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate is C=C(C)C(=O)OC(C)COC(=O)CCC(=O)OCCc1ccc(OC(=O)C2CCC(C(=O)Oc3cc(C)c(C)c(C)c3C)CC2)cc1.
What is the InChIKey of 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate?
The InChIKey is DFTHLQUPCOZSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H46O10/c1-22(2)35(40)45-24(4)21-44-34(39)17-16-33(38)43-19-18-28-8-14-31(15-9-28)46-36(41)29-10-12-30(13-11-29)37(42)47-32-20-23(3)25(5)26(6)27(32)7/h8-9,14-15,20,24,29-30H,1,10-13,16-19,21H2,2-7H3.
What are the key properties of 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate?
1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate has a molecular weight of 650.76 g/mol, XLogP of 6.15, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)propoxy]-4-oxobutanoyl]oxyethyl]phenyl] 4-O-(2,3,4,5-tetramethylphenyl) cyclohexane-1,4-dicarboxylate is sourced from PubChem (CID 134236325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).