ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate

C28H36O3 — CID 86621473

IUPACethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)ccc1C
InChIInChI=1S/C28H36O3/c1-7-30-25(29)18-31-24-15-22(14-13-20(24)2)26(21-11-9-8-10-12-21)23-16-27(3,4)19-28(5,6)17-23/h8-15H,7,16-19H2,1-6H3
InChIKeyDVJCMFMUQWYFPF-UHFFFAOYSA-N
MW420.59 g/mol
LogP6.98
Rot. Bonds6

About ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate

ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate (PubChem CID 86621473) has the molecular formula C28H36O3 and a molecular weight of 420.59 g/mol. Its IUPAC name is ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate
PubChem CID86621473
Molecular FormulaC28H36O3
Molecular Weight420.59 g/mol
Exact Mass420.27
IUPAC Nameethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate
SMILESCCOC(=O)COc1cc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)ccc1C
InChIInChI=1S/C28H36O3/c1-7-30-25(29)18-31-24-15-22(14-13-20(24)2)26(21-11-9-8-10-12-21)23-16-27(3,4)19-28(5,6)17-23/h8-15H,7,16-19H2,1-6H3
InChIKeyDVJCMFMUQWYFPF-UHFFFAOYSA-N
XLogP6.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.59
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate?
The IUPAC name of ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate (CID 86621473) is ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate.
What is the SMILES notation for ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate?
The canonical SMILES for ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate is CCOC(=O)COc1cc(C(=C2CC(C)(C)CC(C)(C)C2)c2ccccc2)ccc1C.
What is the InChIKey of ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate?
The InChIKey is DVJCMFMUQWYFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36O3/c1-7-30-25(29)18-31-24-15-22(14-13-20(24)2)26(21-11-9-8-10-12-21)23-16-27(3,4)19-28(5,6)17-23/h8-15H,7,16-19H2,1-6H3.
What are the key properties of ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate?
ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate has a molecular weight of 420.59 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetate is sourced from PubChem (CID 86621473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).