[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

C36H38O10 — CID 59609237

IUPAC[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)CCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C36H38O10/c1-4-6-8-11-33(38)43-29-19-15-27(16-20-29)36(41)46-31-22-21-30(24-25(31)3)45-35(40)26-13-17-28(18-14-26)44-34(39)12-9-7-10-23-42-32(37)5-2/h5,13-22,24H,2,4,6-12,23H2,1,3H3
InChIKeyLDGZELJPCNMXDT-UHFFFAOYSA-N
MW630.69 g/mol
LogP7.11
Rot. Bonds17

About [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate

[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (PubChem CID 59609237) has the molecular formula C36H38O10 and a molecular weight of 630.69 g/mol. Its IUPAC name is [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.

Molecular Properties

Compound Name[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
PubChem CID59609237
Molecular FormulaC36H38O10
Molecular Weight630.69 g/mol
Exact Mass630.25
IUPAC Name[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
SMILESC=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)CCCCC)cc3)c(C)c2)cc1
InChIInChI=1S/C36H38O10/c1-4-6-8-11-33(38)43-29-19-15-27(16-20-29)36(41)46-31-22-21-30(24-25(31)3)45-35(40)26-13-17-28(18-14-26)44-34(39)12-9-7-10-23-42-32(37)5-2/h5,13-22,24H,2,4,6-12,23H2,1,3H3
InChIKeyLDGZELJPCNMXDT-UHFFFAOYSA-N
XLogP7.11
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.69
LogP ≤ 57.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-(6-bromohexanoyloxy)benzoate;[4-[4-(6-bromohexanoyloxy)benzoyl]oxy-3-methylphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-bromohexanoyloxy)benzoate;bis([3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-pentanoyloxybenzoate);[3-methyl-4-(4-pentanoyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-pentanoyloxybenzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 159386034
[3-methyl-4-[4-(4-prop-2-enoyloxybutanoyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58261293
[3-methyl-4-(4-prop-2-enoyloxycarbonyloxybenzoyl)oxyphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58383093
[3-methyl-4-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxyphenyl] 6-(2-prop-2-enoyloxyacetyl)oxynaphthalene-2-carboxylate
CID 59582810
[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoate
CID 58721045
[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-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;pentyl formate
CID 143823283
[2-methyl-4-[(4-octoxyphenoxy)methoxy]phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 170546208
methane;[3-methyl-4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
[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
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481

Frequently Asked Questions

What is the IUPAC name of [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The IUPAC name of [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate (CID 59609237) is [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate.
What is the SMILES notation for [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The canonical SMILES for [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is C=CC(=O)OCCCCCC(=O)Oc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OC(=O)CCCCC)cc3)c(C)c2)cc1.
What is the InChIKey of [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
The InChIKey is LDGZELJPCNMXDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O10/c1-4-6-8-11-33(38)43-29-19-15-27(16-20-29)36(41)46-31-22-21-30(24-25(31)3)45-35(40)26-13-17-28(18-14-26)44-34(39)12-9-7-10-23-42-32(37)5-2/h5,13-22,24H,2,4,6-12,23H2,1,3H3.
What are the key properties of [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate?
[4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate has a molecular weight of 630.69 g/mol, XLogP of 7.11, 17 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-hexanoyloxybenzoyl)oxy-3-methylphenyl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate is sourced from PubChem (CID 59609237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).