[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid

C62H76O14 — CID 160765061

IUPAC[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2C)cc1.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C33H42O7.C29H34O7/c1-24(2)31(35)38-22-12-10-8-7-9-11-21-37-28-17-15-27(16-18-28)32(36)39-29-19-13-26(23-25(29)3)14-20-30(34)40-33(4,5)6;1-21(2)28(32)35-19-9-7-5-4-6-8-18-34-25-14-12-24(13-15-25)29(33)36-26-16-10-23(20-22(26)3)11-17-27(30)31/h13-20,23H,1,7-12,21-22H2,2-6H3;10-17,20H,1,4-9,18-19H2,2-3H3,(H,30,31)/b20-14+;17-11+
InChIKeyRYOOPFPTEVYAKC-QXDLIRTGSA-N
MW1045.28 g/mol
LogP13.56
Rot. Bonds30

About [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid

[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid (PubChem CID 160765061) has the molecular formula C62H76O14 and a molecular weight of 1045.28 g/mol. Its IUPAC name is [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
PubChem CID160765061
Molecular FormulaC62H76O14
Molecular Weight1045.28 g/mol
Exact Mass1044.52
IUPAC Name[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2C)cc1.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC(C)(C)C)cc2C)cc1
InChIInChI=1S/C33H42O7.C29H34O7/c1-24(2)31(35)38-22-12-10-8-7-9-11-21-37-28-17-15-27(16-18-28)32(36)39-29-19-13-26(23-25(29)3)14-20-30(34)40-33(4,5)6;1-21(2)28(32)35-19-9-7-5-4-6-8-18-34-25-14-12-24(13-15-25)29(33)36-26-16-10-23(20-22(26)3)11-17-27(30)31/h13-20,23H,1,7-12,21-22H2,2-6H3;10-17,20H,1,4-9,18-19H2,2-3H3,(H,30,31)/b20-14+;17-11+
InChIKeyRYOOPFPTEVYAKC-QXDLIRTGSA-N
XLogP13.56
TPSA187.26 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds30
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001045.28
LogP ≤ 513.56
H-Bond Donors ≤ 51
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-methyl-4-[(E)-3-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-[4-(3-methylbuta-1,3-dien-2-yloxy)butoxy]benzoate
CID 154620091
[3-methyl-4-[(E)-3-[4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] 4-(2-methylprop-2-enoyloxy)benzoate
CID 129281761
[4-[(E)-3-[2-(dimethylamino)ethoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 90137799
[2-methoxy-4-(3-oxo-3-prop-2-ynoxyprop-1-enyl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 123830023
[4-[(E)-3-phenylprop-2-enoyl]oxyphenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 101373256
[4-[(E)-3-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-oxoprop-1-enyl]phenyl] 4-hexoxybenzoate
CID 70290865
[4-[3-[8-(2-methylprop-2-enoyloxy)octoxy]-3-oxoprop-1-enyl]phenyl] 4-(3-cyanopropoxy)benzoate
CID 123840848
[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
[4-[(4-hexoxyphenoxy)methoxy]-2-methylphenyl] 4-[2-(2-methylprop-2-enoyloxy)ethoxy]benzoate
CID 170546232
[4-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methoxy-4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 18690292
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247
6-[4-(3-oxo-3-pentoxyprop-1-enyl)phenoxy]hexyl 2-methylprop-2-enoate
CID 67323026

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid (CID 160765061) is [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid is C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)O)cc2C)cc1.C=C(C)C(=O)OCCCCCCCCOc1ccc(C(=O)Oc2ccc(/C=C/C(=O)OC(C)(C)C)cc2C)cc1.
What is the InChIKey of [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid?
The InChIKey is RYOOPFPTEVYAKC-QXDLIRTGSA-N. The full InChI is InChI=1S/C33H42O7.C29H34O7/c1-24(2)31(35)38-22-12-10-8-7-9-11-21-37-28-17-15-27(16-18-28)32(36)39-29-19-13-26(23-25(29)3)14-20-30(34)40-33(4,5)6;1-21(2)28(32)35-19-9-7-5-4-6-8-18-34-25-14-12-24(13-15-25)29(33)36-26-16-10-23(20-22(26)3)11-17-27(30)31/h13-20,23H,1,7-12,21-22H2,2-6H3;10-17,20H,1,4-9,18-19H2,2-3H3,(H,30,31)/b20-14+;17-11+.
What are the key properties of [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid?
[2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid has a molecular weight of 1045.28 g/mol, XLogP of 13.56, 30 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-4-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl] 4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate;(E)-3-[3-methyl-4-[4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoyl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 160765061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).