bis(4-methylphenyl) hexanedioate

C20H22O4 — CID 521615

IUPACbis(4-methylphenyl) hexanedioate
SMILESCc1ccc(OC(=O)CCCCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3
InChIKeyJHAPQVJQYVKFCS-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.37
Rot. Bonds7

About bis(4-methylphenyl) hexanedioate

bis(4-methylphenyl) hexanedioate (PubChem CID 521615) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is bis(4-methylphenyl) hexanedioate.

Molecular Properties

Compound Namebis(4-methylphenyl) hexanedioate
PubChem CID521615
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Namebis(4-methylphenyl) hexanedioate
SMILESCc1ccc(OC(=O)CCCCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C20H22O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3
InChIKeyJHAPQVJQYVKFCS-UHFFFAOYSA-N
XLogP4.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.37
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(4-methylphenyl) butanedioate
CID 14740597
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
bis(4-methoxyphenyl) octanedioate
CID 89115465
[4-(4-octanoyloxyphenyl)phenyl] octanoate
CID 100963923
[4-(4-heptanoyloxyphenyl)phenyl] heptanoate
CID 100963922
bis(4-hydroxyphenyl) hexanedioate
CID 66769037
(4-methylphenyl) 7-prop-2-enoyloxyheptanoate
CID 21049752
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
bis(4-propan-2-yloxyphenyl) hexanedioate
CID 4299383
(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) hexanedioate?
The IUPAC name of bis(4-methylphenyl) hexanedioate (CID 521615) is bis(4-methylphenyl) hexanedioate.
What is the SMILES notation for bis(4-methylphenyl) hexanedioate?
The canonical SMILES for bis(4-methylphenyl) hexanedioate is Cc1ccc(OC(=O)CCCCC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl) hexanedioate?
The InChIKey is JHAPQVJQYVKFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-15-7-11-17(12-8-15)23-19(21)5-3-4-6-20(22)24-18-13-9-16(2)10-14-18/h7-14H,3-6H2,1-2H3.
What are the key properties of bis(4-methylphenyl) hexanedioate?
bis(4-methylphenyl) hexanedioate has a molecular weight of 326.39 g/mol, XLogP of 4.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) hexanedioate is sourced from PubChem (CID 521615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).