bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate

C40H54O4 — CID 70631411

IUPACbis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCC)cc3CCCCC)cc2)c(CCCCC)c1
InChIInChI=1S/C40H54O4/c1-5-9-13-17-31-21-27-37(35(29-31)19-15-11-7-3)43-39(41)33-23-25-34(26-24-33)40(42)44-38-28-22-32(18-14-10-6-2)30-36(38)20-16-12-8-4/h21-30H,5-20H2,1-4H3
InChIKeyRYTKAKJZZBJQJP-UHFFFAOYSA-N
MW598.87 g/mol
LogP11.06
Rot. Bonds20

About bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate

bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate (PubChem CID 70631411) has the molecular formula C40H54O4 and a molecular weight of 598.87 g/mol. Its IUPAC name is bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
PubChem CID70631411
Molecular FormulaC40H54O4
Molecular Weight598.87 g/mol
Exact Mass598.40
IUPAC Namebis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate
SMILESCCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCC)cc3CCCCC)cc2)c(CCCCC)c1
InChIInChI=1S/C40H54O4/c1-5-9-13-17-31-21-27-37(35(29-31)19-15-11-7-3)43-39(41)33-23-25-34(26-24-33)40(42)44-38-28-22-32(18-14-10-6-2)30-36(38)20-16-12-8-4/h21-30H,5-20H2,1-4H3
InChIKeyRYTKAKJZZBJQJP-UHFFFAOYSA-N
XLogP11.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.87
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(2,4-dioctadecylphenyl) 4-hydroxy-3,5-di(pentadecyl)benzoate
CID 21424405
bis[2,4-di(nonyl)phenyl] carbonate
CID 141039917
(2,4-dibutylphenyl) 3,5-dibutyl-4-hydroxybenzoate
CID 66825236
(2,3-difluoro-4-pentylphenyl) 4-pentylbenzoate
CID 54220318
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[3-(11-bromoundecyl)-4-(4-hexoxybenzoyl)oxyphenyl] 4-hexoxybenzoate
CID 101261012
(2-butyl-4-methylphenyl) benzoate
CID 70578345
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
(2,4-didecylphenoxy)boronic acid
CID 157267410
[4-[3-propyl-4-[4-(4-propylbenzoyl)oxybenzoyl]oxyphenoxy]carbonylphenyl] 4-propylbenzoate
CID 134472247
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986

Frequently Asked Questions

What is the IUPAC name of bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate (CID 70631411) is bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate is CCCCCc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(CCCCC)cc3CCCCC)cc2)c(CCCCC)c1.
What is the InChIKey of bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate?
The InChIKey is RYTKAKJZZBJQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54O4/c1-5-9-13-17-31-21-27-37(35(29-31)19-15-11-7-3)43-39(41)33-23-25-34(26-24-33)40(42)44-38-28-22-32(18-14-10-6-2)30-36(38)20-16-12-8-4/h21-30H,5-20H2,1-4H3.
What are the key properties of bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate?
bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate has a molecular weight of 598.87 g/mol, XLogP of 11.06, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4-dipentylphenyl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 70631411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).