2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate

C27H36O6 — CID 19742449

IUPAC2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)OCC(C)OC(=O)c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C27H36O6/c1-6-19(3)16-30-24-12-8-22(9-13-24)26(28)32-18-21(5)33-27(29)23-10-14-25(15-11-23)31-17-20(4)7-2/h8-15,19-21H,6-7,16-18H2,1-5H3
InChIKeyKLNZGTYURRJJQQ-UHFFFAOYSA-N
MW456.58 g/mol
LogP5.94
Rot. Bonds13

About 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate

2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate (PubChem CID 19742449) has the molecular formula C27H36O6 and a molecular weight of 456.58 g/mol. Its IUPAC name is 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate.

Molecular Properties

Compound Name2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
PubChem CID19742449
Molecular FormulaC27H36O6
Molecular Weight456.58 g/mol
Exact Mass456.25
IUPAC Name2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate
SMILESCCC(C)COc1ccc(C(=O)OCC(C)OC(=O)c2ccc(OCC(C)CC)cc2)cc1
InChIInChI=1S/C27H36O6/c1-6-19(3)16-30-24-12-8-22(9-13-24)26(28)32-18-21(5)33-27(29)23-10-14-25(15-11-23)31-17-20(4)7-2/h8-15,19-21H,6-7,16-18H2,1-5H3
InChIKeyKLNZGTYURRJJQQ-UHFFFAOYSA-N
XLogP5.94
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.58
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
2-(4-methoxybenzoyl)oxypropyl 4-methoxybenzoate
CID 90778073
methyl 4-(2-methylbutoxy)benzoate
CID 18342003
methyl 4-[4-(2-methylbutoxy)phenyl]benzoate
CID 14323845
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(2-methylpropoxycarbonyl)phenyl] 4-(2-methylpropoxy)benzoate
CID 17149614
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
2-[4-[3-(4-propylcyclohexyl)propoxy]benzoyl]oxypropyl 4-[3-(4-propylcyclohexyl)propoxy]benzoate
CID 19938923
2-[4-(2-methylpentyl)benzoyl]oxypropyl 4-(2-methylpentyl)benzoate
CID 19742461
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
bis[(2S)-2-acetyloxypropyl] benzene-1,4-dicarboxylate
CID 67865625

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate?
The IUPAC name of 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate (CID 19742449) is 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate.
What is the SMILES notation for 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate?
The canonical SMILES for 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate is CCC(C)COc1ccc(C(=O)OCC(C)OC(=O)c2ccc(OCC(C)CC)cc2)cc1.
What is the InChIKey of 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate?
The InChIKey is KLNZGTYURRJJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O6/c1-6-19(3)16-30-24-12-8-22(9-13-24)26(28)32-18-21(5)33-27(29)23-10-14-25(15-11-23)31-17-20(4)7-2/h8-15,19-21H,6-7,16-18H2,1-5H3.
What are the key properties of 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate?
2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate has a molecular weight of 456.58 g/mol, XLogP of 5.94, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylbutoxy)benzoyl]oxypropyl 4-(2-methylbutoxy)benzoate is sourced from PubChem (CID 19742449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).