(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate

C33H34O11 — CID 59197098

IUPAC(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)c(C)c3)cc2)cc1
InChIInChI=1S/C33H34O11/c1-4-30(35)39-19-7-5-6-8-20-40-33(38)44-27-15-11-24(12-16-27)31(36)42-26-13-9-25(10-14-26)32(37)43-28-17-18-29(22(2)21-28)41-23(3)34/h9-18,21H,4-8,19-20H2,1-3H3
InChIKeyMDCDSJUFNJNCFU-UHFFFAOYSA-N
MW606.62 g/mol
LogP6.39
Rot. Bonds14

About (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate

(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 59197098) has the molecular formula C33H34O11 and a molecular weight of 606.62 g/mol. Its IUPAC name is (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
PubChem CID59197098
Molecular FormulaC33H34O11
Molecular Weight606.62 g/mol
Exact Mass606.21
IUPAC Name(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)c(C)c3)cc2)cc1
InChIInChI=1S/C33H34O11/c1-4-30(35)39-19-7-5-6-8-20-40-33(38)44-27-15-11-24(12-16-27)31(36)42-26-13-9-25(10-14-26)32(37)43-28-17-18-29(22(2)21-28)41-23(3)34/h9-18,21H,4-8,19-20H2,1-3H3
InChIKeyMDCDSJUFNJNCFU-UHFFFAOYSA-N
XLogP6.39
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.62
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197112
(4-acetyloxy-3-methylphenyl) 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;4-(4-methylphenoxy)carbonyloxybutyl prop-2-enoate
CID 165046186
[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
[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-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate
CID 159703528
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[2-methyl-4-[2-oxo-2-[4-(6-oxooct-7-enoxycarbonyloxy)phenyl]ethyl]phenyl] 4-(4-propanoyloxybutoxycarbonyloxy)benzoate
CID 146495966
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-methylbenzoate
CID 58583796
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[2-methyl-4-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640518

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The IUPAC name of (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (CID 59197098) is (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.
What is the SMILES notation for (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The canonical SMILES for (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is CCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)c(C)c3)cc2)cc1.
What is the InChIKey of (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The InChIKey is MDCDSJUFNJNCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34O11/c1-4-30(35)39-19-7-5-6-8-20-40-33(38)44-27-15-11-24(12-16-27)31(36)42-26-13-9-25(10-14-26)32(37)43-28-17-18-29(22(2)21-28)41-23(3)34/h9-18,21H,4-8,19-20H2,1-3H3.
What are the key properties of (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
(4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 606.62 g/mol, XLogP of 6.39, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59197098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).