2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate

C22H26O2 — CID 10426295

IUPAC2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate
SMILESCC(=O)OC=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H26O2/c1-13-8-15(3)21(16(4)9-13)20(12-24-19(7)23)22-17(5)10-14(2)11-18(22)6/h8-12H,1-7H3
InChIKeyQPKQGKGBPVMNEI-UHFFFAOYSA-N
MW322.45 g/mol
LogP5.49
Rot. Bonds3

About 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate

2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate (PubChem CID 10426295) has the molecular formula C22H26O2 and a molecular weight of 322.45 g/mol. Its IUPAC name is 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate.

Molecular Properties

Compound Name2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate
PubChem CID10426295
Molecular FormulaC22H26O2
Molecular Weight322.45 g/mol
Exact Mass322.19
IUPAC Name2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate
SMILESCC(=O)OC=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
InChIInChI=1S/C22H26O2/c1-13-8-15(3)21(16(4)9-13)20(12-24-19(7)23)22-17(5)10-14(2)11-18(22)6/h8-12H,1-7H3
InChIKeyQPKQGKGBPVMNEI-UHFFFAOYSA-N
XLogP5.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.45
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 131862336
(Z)-3-hydroxy-2-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 54716620
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
CID 140911137
CID 140911137
2-acetyl-3,5-dimethylbenzaldehyde
CID 171014762
1-(2-hydroxy-4,6-dimethylphenyl)ethanone
CID 139057763
gallium tris(2,4,6-trimethylbenzoate)
CID 22604109
2-[1,3-dioxo-1,3-bis(2,4,6-trimethylphenyl)propan-2-yl]oxy-1,3-bis(2,4,6-trimethylphenyl)propane-1,3-dione
CID 141040043
prop-2-enyl 2,4,6-trimethylbenzoate
CID 15783311
2-methoxy-1-(2,4,6-trimethylphenyl)ethanone
CID 15502799
1,3,5-trimethyl-2-[1-(2,4,6-trimethylphenyl)pent-1-enyl]benzene
CID 101417332

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate?
The IUPAC name of 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate (CID 10426295) is 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate.
What is the SMILES notation for 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate?
The canonical SMILES for 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate is CC(=O)OC=C(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C.
What is the InChIKey of 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate?
The InChIKey is QPKQGKGBPVMNEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O2/c1-13-8-15(3)21(16(4)9-13)20(12-24-19(7)23)22-17(5)10-14(2)11-18(22)6/h8-12H,1-7H3.
What are the key properties of 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate?
2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate has a molecular weight of 322.45 g/mol, XLogP of 5.49, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(2,4,6-trimethylphenyl)ethenyl acetate is sourced from PubChem (CID 10426295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).