(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate

C32H32O11 — CID 59197112

IUPAC(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C32H32O11/c1-3-29(34)38-20-6-4-5-7-21-39-32(37)43-28-14-10-24(11-15-28)30(35)41-26-12-8-23(9-13-26)31(36)42-27-18-16-25(17-19-27)40-22(2)33/h8-19H,3-7,20-21H2,1-2H3
InChIKeyYTBZCIDGJMJFIK-UHFFFAOYSA-N
MW592.60 g/mol
LogP6.08
Rot. Bonds14

About (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate

(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (PubChem CID 59197112) has the molecular formula C32H32O11 and a molecular weight of 592.60 g/mol. Its IUPAC name is (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.

Molecular Properties

Compound Name(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
PubChem CID59197112
Molecular FormulaC32H32O11
Molecular Weight592.60 g/mol
Exact Mass592.19
IUPAC Name(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
SMILESCCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3)cc2)cc1
InChIInChI=1S/C32H32O11/c1-3-29(34)38-20-6-4-5-7-21-39-32(37)43-28-14-10-24(11-15-28)30(35)41-26-12-8-23(9-13-26)31(36)42-27-18-16-25(17-19-27)40-22(2)33/h8-19H,3-7,20-21H2,1-2H3
InChIKeyYTBZCIDGJMJFIK-UHFFFAOYSA-N
XLogP6.08
TPSA140.73 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500592.60
LogP ≤ 56.08
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-acetyloxy-3-methylphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate
CID 59197098
[4-[4-[4-[4-(4-propanoyloxybutoxy)benzoyl]oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-(4-propanoyloxybutoxy)benzoate
CID 59197110
[4-(6-propanoyloxyhexoxy)phenyl] 4-heptoxybenzoate
CID 143562432
6-(4-acetyloxybenzoyl)oxyhexyl 4-acetyloxybenzoate
CID 54565430
(4-pentoxyphenyl) 4-acetyloxybenzoate
CID 101317512
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165
(4-heptoxyphenyl) 4-propanoyloxybenzoate
CID 101317520
(4-cyanophenyl) 4-heptoxycarbonyloxybenzoate
CID 21404279
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
methyl 4-(4-propanoyloxybutoxy)benzoate
CID 58898433

Frequently Asked Questions

What is the IUPAC name of (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The IUPAC name of (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate (CID 59197112) is (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate.
What is the SMILES notation for (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The canonical SMILES for (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is CCC(=O)OCCCCCCOC(=O)Oc1ccc(C(=O)Oc2ccc(C(=O)Oc3ccc(OC(C)=O)cc3)cc2)cc1.
What is the InChIKey of (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
The InChIKey is YTBZCIDGJMJFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32O11/c1-3-29(34)38-20-6-4-5-7-21-39-32(37)43-28-14-10-24(11-15-28)30(35)41-26-12-8-23(9-13-26)31(36)42-27-18-16-25(17-19-27)40-22(2)33/h8-19H,3-7,20-21H2,1-2H3.
What are the key properties of (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate?
(4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate has a molecular weight of 592.60 g/mol, XLogP of 6.08, 14 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (4-acetyloxyphenyl) 4-[4-(6-propanoyloxyhexoxycarbonyloxy)benzoyl]oxybenzoate is sourced from PubChem (CID 59197112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).