[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate

C28H38O4 — CID 121293563

IUPAC[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)C(CC)C(CC)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-6-10-21-12-16-23(17-13-21)27(29)31-20(5)25(8-3)26(9-4)32-28(30)24-18-14-22(11-7-2)15-19-24/h12-20,25-26H,6-11H2,1-5H3
InChIKeyOZEXXBOHSLUBBI-UHFFFAOYSA-N
MW438.61 g/mol
LogP6.80
Rot. Bonds12

About [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate

[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate (PubChem CID 121293563) has the molecular formula C28H38O4 and a molecular weight of 438.61 g/mol. Its IUPAC name is [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
PubChem CID121293563
Molecular FormulaC28H38O4
Molecular Weight438.61 g/mol
Exact Mass438.28
IUPAC Name[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)C(CC)C(CC)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C28H38O4/c1-6-10-21-12-16-23(17-13-21)27(29)31-20(5)25(8-3)26(9-4)32-28(30)24-18-14-22(11-7-2)15-19-24/h12-20,25-26H,6-11H2,1-5H3
InChIKeyOZEXXBOHSLUBBI-UHFFFAOYSA-N
XLogP6.80
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.61
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
(4-benzoyloxy-3-propylhexan-2-yl) benzoate
CID 172556905
(5-benzoyloxy-3,4-dipropylheptan-2-yl) benzoate
CID 141062624
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[4-(4-tert-butylbenzoyl)oxy-3-methylhexan-2-yl] 4-tert-butylbenzoate
CID 121293702
(6-benzoyloxy-4,5-dibenzyloctan-3-yl) benzoate
CID 141068159
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150

Frequently Asked Questions

What is the IUPAC name of [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate?
The IUPAC name of [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate (CID 121293563) is [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate.
What is the SMILES notation for [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate?
The canonical SMILES for [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)C(CC)C(CC)OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate?
The InChIKey is OZEXXBOHSLUBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38O4/c1-6-10-21-12-16-23(17-13-21)27(29)31-20(5)25(8-3)26(9-4)32-28(30)24-18-14-22(11-7-2)15-19-24/h12-20,25-26H,6-11H2,1-5H3.
What are the key properties of [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate?
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate has a molecular weight of 438.61 g/mol, XLogP of 6.80, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate is sourced from PubChem (CID 121293563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).