[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate

C26H34O4 — CID 66727918

IUPAC[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)C(C)C(C)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-6-8-21-10-14-23(15-11-21)25(27)29-19(4)18(3)20(5)30-26(28)24-16-12-22(9-7-2)13-17-24/h10-20H,6-9H2,1-5H3
InChIKeyNTFIIRLDMCEQPJ-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.02
Rot. Bonds10

About [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate

[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate (PubChem CID 66727918) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate.

Molecular Properties

Compound Name[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
PubChem CID66727918
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)C(C)C(C)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C26H34O4/c1-6-8-21-10-14-23(15-11-21)25(27)29-19(4)18(3)20(5)30-26(28)24-16-12-22(9-7-2)13-17-24/h10-20H,6-9H2,1-5H3
InChIKeyNTFIIRLDMCEQPJ-UHFFFAOYSA-N
XLogP6.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
CID 66727816
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
3-methylbutan-2-yl 4-decylbenzoate
CID 58097056
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
[6-(4-butylbenzoyl)oxy-5-methylnonan-4-yl] 4-butylbenzoate
CID 121293643
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
CID 142769876
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
propan-2-yl 4-ethylbenzoate
CID 583760
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
[5-(4-butylbenzoyl)oxy-4-ethylheptan-3-yl] 4-butylbenzoate
CID 121293577

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate?
The IUPAC name of [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate (CID 66727918) is [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate.
What is the SMILES notation for [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate?
The canonical SMILES for [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)C(C)C(C)OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate?
The InChIKey is NTFIIRLDMCEQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-6-8-21-10-14-23(15-11-21)25(27)29-19(4)18(3)20(5)30-26(28)24-16-12-22(9-7-2)13-17-24/h10-20H,6-9H2,1-5H3.
What are the key properties of [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate?
[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate has a molecular weight of 410.55 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate is sourced from PubChem (CID 66727918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).