bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate

C29H40O4 — CID 141413388

IUPACbis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
SMILESCCCc1ccc(COC(=O)C(CC)CC(CC)C(=O)OCc2ccc(CCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-5-9-22-11-15-24(16-12-22)20-32-28(30)26(7-3)19-27(8-4)29(31)33-21-25-17-13-23(10-6-2)14-18-25/h11-18,26-27H,5-10,19-21H2,1-4H3
InChIKeyXQEPOBKSMDTEOW-UHFFFAOYSA-N
MW452.64 g/mol
LogP6.82
Rot. Bonds14

About bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate

bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate (PubChem CID 141413388) has the molecular formula C29H40O4 and a molecular weight of 452.64 g/mol. Its IUPAC name is bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate.

Molecular Properties

Compound Namebis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
PubChem CID141413388
Molecular FormulaC29H40O4
Molecular Weight452.64 g/mol
Exact Mass452.29
IUPAC Namebis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate
SMILESCCCc1ccc(COC(=O)C(CC)CC(CC)C(=O)OCc2ccc(CCC)cc2)cc1
InChIInChI=1S/C29H40O4/c1-5-9-22-11-15-24(16-12-22)20-32-28(30)26(7-3)19-27(8-4)29(31)33-21-25-17-13-23(10-6-2)14-18-25/h11-18,26-27H,5-10,19-21H2,1-4H3
InChIKeyXQEPOBKSMDTEOW-UHFFFAOYSA-N
XLogP6.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.64
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 2-ethylhexanoate;hydrochloride
CID 141200166
methyl 2-[[(4-propylphenyl)methylamino]methyl]butanoate
CID 115253125
(4-propylphenyl)methyl decanoate
CID 23119708
methyl 2-(4-propylphenyl)propanoate
CID 62801402
methyl 2-[(N-methyl-4-propylanilino)methyl]butanoate
CID 115253064
benzyl 2-butylhexanoate
CID 175287311
1-O-[(4-bromophenyl)methyl] 3-O-ethyl 2-ethylpropanedioate
CID 174418589
ethyl 2-(4-propylphenoxy)butanoate
CID 64662863
[3-(acetyloxymethyl)phenyl]methyl 2-ethylbutanoate
CID 170293826
ethyl 2-amino-2-(4-propylphenyl)acetate
CID 116947143
1-O-(2-ethylhexyl) 5-O-(pyridin-4-ylmethyl) 4-ethyl-2-methylpentanedioate
CID 168856391
bis(4-propylbenzoyl) 2,4-dimethylpentanedioate
CID 172743150

Frequently Asked Questions

What is the IUPAC name of bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate?
The IUPAC name of bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate (CID 141413388) is bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate.
What is the SMILES notation for bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate?
The canonical SMILES for bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate is CCCc1ccc(COC(=O)C(CC)CC(CC)C(=O)OCc2ccc(CCC)cc2)cc1.
What is the InChIKey of bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate?
The InChIKey is XQEPOBKSMDTEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40O4/c1-5-9-22-11-15-24(16-12-22)20-32-28(30)26(7-3)19-27(8-4)29(31)33-21-25-17-13-23(10-6-2)14-18-25/h11-18,26-27H,5-10,19-21H2,1-4H3.
What are the key properties of bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate?
bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate has a molecular weight of 452.64 g/mol, XLogP of 6.82, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(4-propylphenyl)methyl] 2,4-diethylpentanedioate is sourced from PubChem (CID 141413388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).