1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate

C35H44O4 — CID 21340048

IUPAC1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2C(C)(C)CC)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44O4/c1-10-33(4,5)24-21-22-30(28(23-24)35(8,9)12-3)39-32(37)26-18-14-13-17-25(26)31(36)38-29-20-16-15-19-27(29)34(6,7)11-2/h13-23H,10-12H2,1-9H3
InChIKeyJDEOJGRGRSXQJP-UHFFFAOYSA-N
MW528.73 g/mol
LogP9.19
Rot. Bonds10

About 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate

1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate (PubChem CID 21340048) has the molecular formula C35H44O4 and a molecular weight of 528.73 g/mol. Its IUPAC name is 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
PubChem CID21340048
Molecular FormulaC35H44O4
Molecular Weight528.73 g/mol
Exact Mass528.32
IUPAC Name1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate
SMILESCCC(C)(C)c1ccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2C(C)(C)CC)c(C(C)(C)CC)c1
InChIInChI=1S/C35H44O4/c1-10-33(4,5)24-21-22-30(28(23-24)35(8,9)12-3)39-32(37)26-18-14-13-17-25(26)31(36)38-29-20-16-15-19-27(29)34(6,7)11-2/h13-23H,10-12H2,1-9H3
InChIKeyJDEOJGRGRSXQJP-UHFFFAOYSA-N
XLogP9.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.73
LogP ≤ 59.19
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

[2,4-bis(2-methylbutan-2-yl)phenyl] 3,5-ditert-butylbenzoate
CID 57060342
[2,4-bis(2-methylbutan-2-yl)phenyl] 4-hydroxybenzoate
CID 20611974
[2,4-bis(2-methylbutan-2-yl)phenyl] 3-tert-butyl-4-hydroxybenzoate
CID 14765967
[3-(2-methylbutan-2-yl)phenyl] 2-[3-(2-methylbutan-2-yl)phenoxy]benzoate
CID 57242633
[2-tert-butyl-4-(2-methylbutan-2-yl)phenyl] methyl carbonate
CID 138660138
[2-(2,4,4-trimethylpentan-2-yl)phenyl] 2-hydroxybenzoate
CID 18984257
2,4-bis(2-methylbutan-2-yl)benzamide
CID 91508673
2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-N-phenylpropanamide
CID 57085661
methyl 2-[2,4-bis(2-methylbutan-2-yl)phenoxy]-5-(methoxymethyl)benzoate
CID 19373458
[2,4-bis(2-methylbutan-2-yl)phenyl] dihydrogen phosphite
CID 19899887
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]butan-2-ol
CID 163614465
3-[2,4-bis(2-methylbutan-2-yl)phenoxy]propan-1-ol
CID 18957392

Frequently Asked Questions

What is the IUPAC name of 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate?
The IUPAC name of 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate (CID 21340048) is 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate.
What is the SMILES notation for 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate?
The canonical SMILES for 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate is CCC(C)(C)c1ccc(OC(=O)c2ccccc2C(=O)Oc2ccccc2C(C)(C)CC)c(C(C)(C)CC)c1.
What is the InChIKey of 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate?
The InChIKey is JDEOJGRGRSXQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44O4/c1-10-33(4,5)24-21-22-30(28(23-24)35(8,9)12-3)39-32(37)26-18-14-13-17-25(26)31(36)38-29-20-16-15-19-27(29)34(6,7)11-2/h13-23H,10-12H2,1-9H3.
What are the key properties of 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate?
1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate has a molecular weight of 528.73 g/mol, XLogP of 9.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2,4-bis(2-methylbutan-2-yl)phenyl] 2-O-[2-(2-methylbutan-2-yl)phenyl] benzene-1,2-dicarboxylate is sourced from PubChem (CID 21340048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).