(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate

C111H110O35 — CID 158771946

IUPAC(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
SMILESC=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C34H34O10.C31H28O11.C24H26O7.C22H22O7/c1-4-27(36)10-8-6-5-7-9-21-40-34(39)43-29-17-13-25(14-18-29)32(37)42-28-15-11-26(12-16-28)33(38)44-31-20-19-30(22-23(31)2)41-24(3)35;1-4-28(33)37-17-5-6-18-38-31(36)41-25-13-9-22(10-14-25)29(34)40-24-11-7-23(8-12-24)30(35)42-27-16-15-26(19-20(27)2)39-21(3)32;1-3-22(25)28-16-6-4-5-7-17-29-24(27)31-21-14-10-19(11-15-21)23(26)30-20-12-8-18(2)9-13-20;1-3-20(23)26-14-4-5-15-27-22(25)29-19-12-8-17(9-13-19)21(24)28-18-10-6-16(2)7-11-18/h4,11-20,22H,1,5-10,21H2,2-3H3;4,7-16,19H,1,5-6,17-18H2,2-3H3;3,8-15H,1,4-7,16-17H2,2H3;3,6-13H,1,4-5,14-15H2,2H3
InChIKeyIPZDRXZEVFMFFJ-UHFFFAOYSA-N
MW2004.07 g/mol
LogP21.61
Rot. Bonds47

About (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate

(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate (PubChem CID 158771946) has the molecular formula C111H110O35 and a molecular weight of 2004.07 g/mol. Its IUPAC name is (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate.

Molecular Properties

Compound Name(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
PubChem CID158771946
Molecular FormulaC111H110O35
Molecular Weight2004.07 g/mol
Exact Mass2002.68
IUPAC Name(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
SMILESC=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C34H34O10.C31H28O11.C24H26O7.C22H22O7/c1-4-27(36)10-8-6-5-7-9-21-40-34(39)43-29-17-13-25(14-18-29)32(37)42-28-15-11-26(12-16-28)33(38)44-31-20-19-30(22-23(31)2)41-24(3)35;1-4-28(33)37-17-5-6-18-38-31(36)41-25-13-9-22(10-14-25)29(34)40-24-11-7-23(8-12-24)30(35)42-27-16-15-26(19-20(27)2)39-21(3)32;1-3-22(25)28-16-6-4-5-7-17-29-24(27)31-21-14-10-19(11-15-21)23(26)30-20-12-8-18(2)9-13-20;1-3-20(23)26-14-4-5-15-27-22(25)29-19-12-8-17(9-13-19)21(24)28-18-10-6-16(2)7-11-18/h4,11-20,22H,1,5-10,21H2,2-3H3;4,7-16,19H,1,5-6,17-18H2,2-3H3;3,8-15H,1,4-7,16-17H2,2H3;3,6-13H,1,4-5,14-15H2,2H3
InChIKeyIPZDRXZEVFMFFJ-UHFFFAOYSA-N
XLogP21.61
TPSA448.49 Ų
H-Bond Donors
H-Bond Acceptors35
Rotatable Bonds47
Heavy Atoms146
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002004.07
LogP ≤ 521.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

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

Analyze (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate with MolForge

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Related Compounds

(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[3-methyl-4-[4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(5-prop-2-enoyloxypentoxycarbonyloxy)benzoyl]oxybenzoate
CID 59847611
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518
[4-[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate
CID 59998576
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-(2,4-dimethylphenoxy)carbonylphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 161234150
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
bis[2-chloro-4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl] benzene-1,4-dicarboxylate;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoyl]oxyphenyl] 4-(8-prop-2-enoyloxyoctoxycarbonyloxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 160744420

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?
The IUPAC name of (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate (CID 158771946) is (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate.
What is the SMILES notation for (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?
The canonical SMILES for (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate is C=CC(=O)CCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3C)cc2)cc1.C=CC(=O)OCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?
The InChIKey is IPZDRXZEVFMFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34O10.C31H28O11.C24H26O7.C22H22O7/c1-4-27(36)10-8-6-5-7-9-21-40-34(39)43-29-17-13-25(14-18-29)32(37)42-28-15-11-26(12-16-28)33(38)44-31-20-19-30(22-23(31)2)41-24(3)35;1-4-28(33)37-17-5-6-18-38-31(36)41-25-13-9-22(10-14-25)29(34)40-24-11-7-23(8-12-24)30(35)42-27-16-15-26(19-20(27)2)39-21(3)32;1-3-22(25)28-16-6-4-5-7-17-29-24(27)31-21-14-10-19(11-15-21)23(26)30-20-12-8-18(2)9-13-20;1-3-20(23)26-14-4-5-15-27-22(25)29-19-12-8-17(9-13-19)21(24)28-18-10-6-16(2)7-11-18/h4,11-20,22H,1,5-10,21H2,2-3H3;4,7-16,19H,1,5-6,17-18H2,2-3H3;3,8-15H,1,4-7,16-17H2,2H3;3,6-13H,1,4-5,14-15H2,2H3.
What are the key properties of (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate?
(4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate has a molecular weight of 2004.07 g/mol, XLogP of 21.61, 47 rotatable bonds, 0 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-2-methylphenyl) 4-[4-(8-oxodec-9-enoxycarbonyloxy)benzoyl]oxybenzoate;(4-acetyloxy-2-methylphenyl) 4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoate;(4-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;(4-methylphenyl) 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate is sourced from PubChem (CID 158771946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).