bis(4-methylphenyl) butanedioate

C18H18O4 — CID 14740597

IUPACbis(4-methylphenyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyUAZLHAPYHHLDPI-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.59
Rot. Bonds5

About bis(4-methylphenyl) butanedioate

bis(4-methylphenyl) butanedioate (PubChem CID 14740597) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is bis(4-methylphenyl) butanedioate.

Molecular Properties

Compound Namebis(4-methylphenyl) butanedioate
PubChem CID14740597
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Namebis(4-methylphenyl) butanedioate
SMILESCc1ccc(OC(=O)CCC(=O)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3
InChIKeyUAZLHAPYHHLDPI-UHFFFAOYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

bis(4-methylphenyl) hexanedioate
CID 521615
[4-(4-methylphenyl)phenyl] 4-hydroxybutanoate
CID 139518674
[4-(4-methylphenyl)phenyl] 4-oxobutanoate
CID 142352352
(4-methylphenyl) 3-ethylsulfanylpropanoate
CID 78886480
bis(4-methylphenyl) carbonate;ethane
CID 145416039
(4-methylphenyl) 2-methoxyacetate
CID 142940402
(4-fluorophenyl) 3-(4-methylphenyl)propanoate
CID 19220615
(4-methylphenyl) 3-(4-methylphenyl)-3-oxopropanoate
CID 134919808
(4-methylphenyl) 2-ethylsulfonylacetate
CID 86219817
(4-bromophenyl) 4-(4-methylphenoxy)butanoate
CID 19184274
(4-methylphenyl) 4-[benzyl(methyl)amino]-4-oxobutanoate
CID 921084
bis(4-methylsulfanylphenyl) butanedioate
CID 71384678

Frequently Asked Questions

What is the IUPAC name of bis(4-methylphenyl) butanedioate?
The IUPAC name of bis(4-methylphenyl) butanedioate (CID 14740597) is bis(4-methylphenyl) butanedioate.
What is the SMILES notation for bis(4-methylphenyl) butanedioate?
The canonical SMILES for bis(4-methylphenyl) butanedioate is Cc1ccc(OC(=O)CCC(=O)Oc2ccc(C)cc2)cc1.
What is the InChIKey of bis(4-methylphenyl) butanedioate?
The InChIKey is UAZLHAPYHHLDPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-13-3-7-15(8-4-13)21-17(19)11-12-18(20)22-16-9-5-14(2)6-10-16/h3-10H,11-12H2,1-2H3.
What are the key properties of bis(4-methylphenyl) butanedioate?
bis(4-methylphenyl) butanedioate has a molecular weight of 298.34 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methylphenyl) butanedioate is sourced from PubChem (CID 14740597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).