[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate

C28H36O4 — CID 122517200

IUPAC[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
SMILESCc1cccc(C)c1/C(OC(=O)C(C)(C)C)=C(\OC(=O)C(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C28H36O4/c1-17-13-11-14-18(2)21(17)23(31-25(29)27(5,6)7)24(32-26(30)28(8,9)10)22-19(3)15-12-16-20(22)4/h11-16H,1-10H3/b24-23+
InChIKeyMCMKUPCTDGYSTM-WCWDXBQESA-N
MW436.59 g/mol
LogP6.92
Rot. Bonds4

About [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate

[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate (PubChem CID 122517200) has the molecular formula C28H36O4 and a molecular weight of 436.59 g/mol. Its IUPAC name is [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
PubChem CID122517200
Molecular FormulaC28H36O4
Molecular Weight436.59 g/mol
Exact Mass436.26
IUPAC Name[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
SMILESCc1cccc(C)c1/C(OC(=O)C(C)(C)C)=C(\OC(=O)C(C)(C)C)c1c(C)cccc1C
InChIInChI=1S/C28H36O4/c1-17-13-11-14-18(2)21(17)23(31-25(29)27(5,6)7)24(32-26(30)28(8,9)10)22-19(3)15-12-16-20(22)4/h11-16H,1-10H3/b24-23+
InChIKeyMCMKUPCTDGYSTM-WCWDXBQESA-N
XLogP6.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.59
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

2-(2-carboxy-6-methylbenzoyl)oxycarbonyl-3-methylbenzoic acid
CID 21117283
[(E)-1,2-bis(4-chlorophenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate
CID 122517180
2,6-bis(2,2-dimethylpropanoyloxy)benzoic acid
CID 67574318
2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyl]benzoic acid
CID 69125479
methyl 2-(2,2-dimethylpropanoyl)-3-methylbenzoate
CID 22922977
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
CID 134263019
[4-(2,6-dimethylphenyl)-2,4-dimethylpentan-2-yl] 2,2-dimethylpropanoate
CID 139458961
2,2,3,3-tetramethylbutyl 2,6-dimethylbenzoate
CID 142470082
2,6-dimethylbenzoyl iodide
CID 87941795
2,6-dimethylbenzoyl fluoride
CID 23235034
2,6-dimethylbenzenecarbothioic S-acid
CID 91881639
sodium;(2-carboxy-3-methylphenyl)mercury;hydrate
CID 6452728

Frequently Asked Questions

What is the IUPAC name of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate (CID 122517200) is [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate is Cc1cccc(C)c1/C(OC(=O)C(C)(C)C)=C(\OC(=O)C(C)(C)C)c1c(C)cccc1C.
What is the InChIKey of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate?
The InChIKey is MCMKUPCTDGYSTM-WCWDXBQESA-N. The full InChI is InChI=1S/C28H36O4/c1-17-13-11-14-18(2)21(17)23(31-25(29)27(5,6)7)24(32-26(30)28(8,9)10)22-19(3)15-12-16-20(22)4/h11-16H,1-10H3/b24-23+.
What are the key properties of [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate?
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate has a molecular weight of 436.59 g/mol, XLogP of 6.92, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1,2-bis(2,6-dimethylphenyl)-2-(2,2-dimethylpropanoyloxy)ethenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 122517200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).