4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate

C21H24O4 — CID 91733730

IUPAC4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
SMILESCc1cc(C)cc(OC(=O)CCC(=O)Oc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H24O4/c1-14(2)17-5-7-18(8-6-17)24-20(22)9-10-21(23)25-19-12-15(3)11-16(4)13-19/h5-8,11-14H,9-10H2,1-4H3
InChIKeyGEDUNWXSQHKKHH-UHFFFAOYSA-N
MW340.42 g/mol
LogP4.72
Rot. Bonds6

About 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate

4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate (PubChem CID 91733730) has the molecular formula C21H24O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate.

Molecular Properties

Compound Name4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
PubChem CID91733730
Molecular FormulaC21H24O4
Molecular Weight340.42 g/mol
Exact Mass340.17
IUPAC Name4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
SMILESCc1cc(C)cc(OC(=O)CCC(=O)Oc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C21H24O4/c1-14(2)17-5-7-18(8-6-17)24-20(22)9-10-21(23)25-19-12-15(3)11-16(4)13-19/h5-8,11-14H,9-10H2,1-4H3
InChIKeyGEDUNWXSQHKKHH-UHFFFAOYSA-N
XLogP4.72
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 54.72
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

4-O-(3,5-difluorophenyl) 1-O-(4-propan-2-ylphenyl) butanedioate
CID 91715583
(3,5-dimethylphenyl) 4-propan-2-ylbenzoate
CID 1406526
(4-propan-2-ylphenyl) 4-chlorobutanoate
CID 54792701
bis(3,5-dimethylphenyl) hexanedioate
CID 91711674
bis(4-methylphenyl) butanedioate
CID 14740597
(4-propan-2-ylphenyl) 6-propan-2-yloxyhexanoate
CID 59344671
(4-propan-2-ylphenyl) 2-(2-bromo-4-methylphenoxy)acetate
CID 5208741
5-(3,5-dimethylphenoxy)-5-oxopentanoic acid
CID 94263257
(4-propan-2-ylphenyl) 2-phenylacetate
CID 917902
1-O-(2-chloroethyl) 4-O-(3,5-dimethylphenyl) butanedioate
CID 91711580
(4-phenylphenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 19221602
(3,5-dimethylphenyl) 5-chloropentanoate
CID 532701

Frequently Asked Questions

What is the IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The IUPAC name of 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate (CID 91733730) is 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate.
What is the SMILES notation for 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The canonical SMILES for 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate is Cc1cc(C)cc(OC(=O)CCC(=O)Oc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
The InChIKey is GEDUNWXSQHKKHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O4/c1-14(2)17-5-7-18(8-6-17)24-20(22)9-10-21(23)25-19-12-15(3)11-16(4)13-19/h5-8,11-14H,9-10H2,1-4H3.
What are the key properties of 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate?
4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate has a molecular weight of 340.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-(3,5-dimethylphenyl) 1-O-(4-propan-2-ylphenyl) butanedioate is sourced from PubChem (CID 91733730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).