[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate

C38H46O10 — CID 129085877

IUPAC[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(C)C)cc3)cc2C)cc1
InChIInChI=1S/C38H46O10/c1-6-27(4)36(40)46-24-10-8-22-44-32-17-13-30(14-18-32)38(42)48-34-20-19-33(25-28(34)5)47-37(41)29-11-15-31(16-12-29)43-21-7-9-23-45-35(39)26(2)3/h11-20,25-27H,6-10,21-24H2,1-5H3
InChIKeyBDVHJYSALIGFDQ-UHFFFAOYSA-N
MW662.78 g/mol
LogP7.54
Rot. Bonds19

About [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate

[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate (PubChem CID 129085877) has the molecular formula C38H46O10 and a molecular weight of 662.78 g/mol. Its IUPAC name is [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
PubChem CID129085877
Molecular FormulaC38H46O10
Molecular Weight662.78 g/mol
Exact Mass662.31
IUPAC Name[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
SMILESCCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(C)C)cc3)cc2C)cc1
InChIInChI=1S/C38H46O10/c1-6-27(4)36(40)46-24-10-8-22-44-32-17-13-30(14-18-32)38(42)48-34-20-19-33(25-28(34)5)47-37(41)29-11-15-31(16-12-29)43-21-7-9-23-45-35(39)26(2)3/h11-20,25-27H,6-10,21-24H2,1-5H3
InChIKeyBDVHJYSALIGFDQ-UHFFFAOYSA-N
XLogP7.54
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.78
LogP ≤ 57.54
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-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
CID 170127839
[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[10-(2-methylbutanoyloxy)decoxy]benzoate
CID 153445037
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[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
methane;[3-methyl-4-[4-(4-propanoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158354481
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[2-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-phenylbenzoate
CID 118880201
[2-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 142223934
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate?
The IUPAC name of [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate (CID 129085877) is [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate.
What is the SMILES notation for [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate?
The canonical SMILES for [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate is CCC(C)C(=O)OCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCCOC(=O)C(C)C)cc3)cc2C)cc1.
What is the InChIKey of [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate?
The InChIKey is BDVHJYSALIGFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46O10/c1-6-27(4)36(40)46-24-10-8-22-44-32-17-13-30(14-18-32)38(42)48-34-20-19-33(25-28(34)5)47-37(41)29-11-15-31(16-12-29)43-21-7-9-23-45-35(39)26(2)3/h11-20,25-27H,6-10,21-24H2,1-5H3.
What are the key properties of [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate?
[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate has a molecular weight of 662.78 g/mol, XLogP of 7.54, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate is sourced from PubChem (CID 129085877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).