[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate

C50H70O10 — CID 135126936

IUPAC[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCCOC(=O)C(CC(C)C)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C50H70O10/c1-34(2)31-41(49(7,8)9)46(53)57-29-15-13-27-55-38-21-17-36(18-22-38)44(51)59-40-25-26-43(35(3)32-40)60-45(52)37-19-23-39(24-20-37)56-28-14-16-30-58-47(54)42(50(10,11)12)33-48(4,5)6/h17-26,32,34,41-42H,13-16,27-31,33H2,1-12H3
InChIKeyNYTUPQZGUSAQHR-UHFFFAOYSA-N
MW831.10 g/mol
LogP11.64
Rot. Bonds21

About [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate

[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate (PubChem CID 135126936) has the molecular formula C50H70O10 and a molecular weight of 831.10 g/mol. Its IUPAC name is [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate.

Molecular Properties

Compound Name[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
PubChem CID135126936
Molecular FormulaC50H70O10
Molecular Weight831.10 g/mol
Exact Mass830.50
IUPAC Name[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
SMILESCc1cc(OC(=O)c2ccc(OCCCCOC(=O)C(CC(C)C)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc1
InChIInChI=1S/C50H70O10/c1-34(2)31-41(49(7,8)9)46(53)57-29-15-13-27-55-38-21-17-36(18-22-38)44(51)59-40-25-26-43(35(3)32-40)60-45(52)37-19-23-39(24-20-37)56-28-14-16-30-58-47(54)42(50(10,11)12)33-48(4,5)6/h17-26,32,34,41-42H,13-16,27-31,33H2,1-12H3
InChIKeyNYTUPQZGUSAQHR-UHFFFAOYSA-N
XLogP11.64
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.10
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
[4-(1,3,2-dioxaborinan-2-yl)phenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]-3-methylbenzoate
CID 145429776
[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
CID 170127839
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
[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
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoylperoxybutoxy)benzoate
CID 137394835
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate?
The IUPAC name of [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate (CID 135126936) is [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate.
What is the SMILES notation for [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate?
The canonical SMILES for [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate is Cc1cc(OC(=O)c2ccc(OCCCCOC(=O)C(CC(C)C)C(C)(C)C)cc2)ccc1OC(=O)c1ccc(OCCCCOC(=O)C(CC(C)(C)C)C(C)(C)C)cc1.
What is the InChIKey of [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate?
The InChIKey is NYTUPQZGUSAQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H70O10/c1-34(2)31-41(49(7,8)9)46(53)57-29-15-13-27-55-38-21-17-36(18-22-38)44(51)59-40-25-26-43(35(3)32-40)60-45(52)37-19-23-39(24-20-37)56-28-14-16-30-58-47(54)42(50(10,11)12)33-48(4,5)6/h17-26,32,34,41-42H,13-16,27-31,33H2,1-12H3.
What are the key properties of [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate?
[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate has a molecular weight of 831.10 g/mol, XLogP of 11.64, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate is sourced from PubChem (CID 135126936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).