4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate

C25H32O4 — CID 66727816

IUPAC4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(C)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)24(26)28-18(3)17-19(4)29-25(27)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyNXNFGJBDMFQWIH-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.77
Rot. Bonds10

About 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate

4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate (PubChem CID 66727816) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate.

Molecular Properties

Compound Name4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
PubChem CID66727816
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC(C)CC(C)OC(=O)c2ccc(CCC)cc2)cc1
InChIInChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)24(26)28-18(3)17-19(4)29-25(27)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3
InChIKeyNXNFGJBDMFQWIH-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-methyl-4-(4-propylbenzoyl)oxypentan-2-yl] 4-propylbenzoate
CID 66727918
[4-methyl-5-oxo-5-(4-propyl-2-sulfanylphenyl)pentan-2-yl] 4-propylbenzoate
CID 142769953
[4-(4-butylbenzoyl)oxy-6-methylheptan-2-yl] 4-butylbenzoate
CID 71268259
[4-[ethyl(1-hydroxyethyl)amino]-4-oxobutan-2-yl] 4-propylbenzoate
CID 142769876
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150
[3-ethyl-4-(4-propylbenzoyl)oxyhexan-2-yl] 4-propylbenzoate
CID 121293563
[(2S)-1-oxo-1-(4-propylphenyl)propan-2-yl] 4-cyanobenzoate
CID 2103856
[5-(4-butylbenzoyl)oxy-2,6-dimethylheptan-3-yl] 4-butylbenzoate
CID 23125991
[2-methyl-1-(4-propylbenzoyl)peroxypropyl] 4-propylbenzenecarboperoxoate
CID 173265903
propan-2-yl 4-ethylbenzoate
CID 583760
2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537

Frequently Asked Questions

What is the IUPAC name of 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate?
The IUPAC name of 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate (CID 66727816) is 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate.
What is the SMILES notation for 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate?
The canonical SMILES for 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate is CCCc1ccc(C(=O)OC(C)CC(C)OC(=O)c2ccc(CCC)cc2)cc1.
What is the InChIKey of 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate?
The InChIKey is NXNFGJBDMFQWIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-7-20-9-13-22(14-10-20)24(26)28-18(3)17-19(4)29-25(27)23-15-11-21(8-6-2)12-16-23/h9-16,18-19H,5-8,17H2,1-4H3.
What are the key properties of 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate?
4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate has a molecular weight of 396.53 g/mol, XLogP of 5.77, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-propylbenzoyl)oxypentan-2-yl 4-propylbenzoate is sourced from PubChem (CID 66727816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).