bis(4-tert-butylphenyl) propanedioate

C23H28O4 — CID 56991121

IUPACbis(4-tert-butylphenyl) propanedioate
SMILESCC(C)(C)c1ccc(OC(=O)CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)16-7-11-18(12-8-16)26-20(24)15-21(25)27-19-13-9-17(10-14-19)23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyXOSZIKBJZWEWAR-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.18
Rot. Bonds4

About bis(4-tert-butylphenyl) propanedioate

bis(4-tert-butylphenyl) propanedioate (PubChem CID 56991121) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is bis(4-tert-butylphenyl) propanedioate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl) propanedioate
PubChem CID56991121
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Namebis(4-tert-butylphenyl) propanedioate
SMILESCC(C)(C)c1ccc(OC(=O)CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C23H28O4/c1-22(2,3)16-7-11-18(12-8-16)26-20(24)15-21(25)27-19-13-9-17(10-14-19)23(4,5)6/h7-14H,15H2,1-6H3
InChIKeyXOSZIKBJZWEWAR-UHFFFAOYSA-N
XLogP5.18
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

bis(4-methoxyphenyl) propanedioate
CID 12000137
(4-tert-butylphenyl) 4-chlorobutanoate
CID 54792710
(4-tert-butylphenyl) 5-hydroxypentanoate
CID 585273
[4-[2-[4-(3-oxobutanoyloxy)phenyl]butan-2-yl]phenyl] 3-oxobutanoate
CID 139704594
(4-tert-butylphenoxy)methanethioic S-acid
CID 87914194
[4-[2-[4-(3-oxobutanoyloxy)phenyl]pentan-2-yl]phenyl] 3-oxobutanoate
CID 139704605
(4-tert-butylphenyl) 4-tert-butylbenzoate;ethane
CID 157202631
bis(4-acetamidophenyl) propanedioate
CID 58435595
(4-tert-butylphenyl) [4-(trifluoromethyl)phenyl] carbonate
CID 70424353
CID 88814204
CID 88814204
4-O-(4-tert-butylphenyl) 1-O-hexadecyl butanedioate
CID 91714991
[4-(2-hydroperoxypropan-2-yl)phenyl] pentanoate
CID 154622048

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl) propanedioate?
The IUPAC name of bis(4-tert-butylphenyl) propanedioate (CID 56991121) is bis(4-tert-butylphenyl) propanedioate.
What is the SMILES notation for bis(4-tert-butylphenyl) propanedioate?
The canonical SMILES for bis(4-tert-butylphenyl) propanedioate is CC(C)(C)c1ccc(OC(=O)CC(=O)Oc2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of bis(4-tert-butylphenyl) propanedioate?
The InChIKey is XOSZIKBJZWEWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O4/c1-22(2,3)16-7-11-18(12-8-16)26-20(24)15-21(25)27-19-13-9-17(10-14-19)23(4,5)6/h7-14H,15H2,1-6H3.
What are the key properties of bis(4-tert-butylphenyl) propanedioate?
bis(4-tert-butylphenyl) propanedioate has a molecular weight of 368.47 g/mol, XLogP of 5.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl) propanedioate is sourced from PubChem (CID 56991121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).