2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

C36H40O9 — CID 58019613

IUPAC2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCOC(=O)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H40O9/c1-4-5-6-7-9-33(37)42-24-25-44-35(39)29-12-10-27(11-13-29)28-14-20-32(21-15-28)45-36(40)30-16-18-31(19-17-30)41-22-8-23-43-34(38)26(2)3/h10-21H,2,4-9,22-25H2,1,3H3
InChIKeyKOEPHLKQMLQTAL-UHFFFAOYSA-N
MW616.71 g/mol
LogP7.13
Rot. Bonds18

About 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate

2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (PubChem CID 58019613) has the molecular formula C36H40O9 and a molecular weight of 616.71 g/mol. Its IUPAC name is 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.

Molecular Properties

Compound Name2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
PubChem CID58019613
Molecular FormulaC36H40O9
Molecular Weight616.71 g/mol
Exact Mass616.27
IUPAC Name2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate
SMILESC=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCOC(=O)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C36H40O9/c1-4-5-6-7-9-33(37)42-24-25-44-35(39)29-12-10-27(11-13-29)28-14-20-32(21-15-28)45-36(40)30-16-18-31(19-17-30)41-22-8-23-43-34(38)26(2)3/h10-21H,2,4-9,22-25H2,1,3H3
InChIKeyKOEPHLKQMLQTAL-UHFFFAOYSA-N
XLogP7.13
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.71
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

[4-[4-[8-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]octoxy]benzoyl]oxyphenyl] 4-hexoxybenzoate
CID 58019596
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
(4-acetyloxyphenyl) 4-hexoxybenzoate;6-(4-methylcyclohexyl)oxyhexyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 157457014
[4-[4-[6-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]hexoxy]cyclohexanecarbonyl]oxyphenyl] 4-hexoxybenzoate
CID 58019592
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
[4-[4-(3-octanoyloxypropoxy)phenyl]phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137827
7-[4-[4-(4-nonylphenoxy)carbonylphenoxy]carbonylphenoxy]heptyl 4-(4-heptylphenyl)benzoate
CID 102091630
[4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 154601614

Frequently Asked Questions

What is the IUPAC name of 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?
The IUPAC name of 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate (CID 58019613) is 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate.
What is the SMILES notation for 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?
The canonical SMILES for 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is C=C(C)C(=O)OCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(C(=O)OCCOC(=O)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?
The InChIKey is KOEPHLKQMLQTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40O9/c1-4-5-6-7-9-33(37)42-24-25-44-35(39)29-12-10-27(11-13-29)28-14-20-32(21-15-28)45-36(40)30-16-18-31(19-17-30)41-22-8-23-43-34(38)26(2)3/h10-21H,2,4-9,22-25H2,1,3H3.
What are the key properties of 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate?
2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate has a molecular weight of 616.71 g/mol, XLogP of 7.13, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptanoyloxyethyl 4-[4-[4-[3-(2-methylprop-2-enoyloxy)propoxy]benzoyl]oxyphenyl]benzoate is sourced from PubChem (CID 58019613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).