2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid

C25H30O3 — CID 11992666

IUPAC2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
SMILESCC1(C)CC(=C(c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C25H30O3/c1-24(2)14-20(15-25(3,4)17-24)23(18-8-6-5-7-9-18)19-10-12-21(13-11-19)28-16-22(26)27/h5-13H,14-17H2,1-4H3,(H,26,27)
InChIKeyNIWINJPTHIGOQG-UHFFFAOYSA-N
MW378.51 g/mol
LogP6.19
Rot. Bonds5

About 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid

2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid (PubChem CID 11992666) has the molecular formula C25H30O3 and a molecular weight of 378.51 g/mol. Its IUPAC name is 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
PubChem CID11992666
Molecular FormulaC25H30O3
Molecular Weight378.51 g/mol
Exact Mass378.22
IUPAC Name2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
SMILESCC1(C)CC(=C(c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C25H30O3/c1-24(2)14-20(15-25(3,4)17-24)23(18-8-6-5-7-9-18)19-10-12-21(13-11-19)28-16-22(26)27/h5-13H,14-17H2,1-4H3,(H,26,27)
InChIKeyNIWINJPTHIGOQG-UHFFFAOYSA-N
XLogP6.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.51
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid (CID 11992666) is 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid is CC1(C)CC(=C(c2ccccc2)c2ccc(OCC(=O)O)cc2)CC(C)(C)C1.
What is the InChIKey of 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid?
The InChIKey is NIWINJPTHIGOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30O3/c1-24(2)14-20(15-25(3,4)17-24)23(18-8-6-5-7-9-18)19-10-12-21(13-11-19)28-16-22(26)27/h5-13H,14-17H2,1-4H3,(H,26,27).
What are the key properties of 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid?
2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid has a molecular weight of 378.51 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid is sourced from PubChem (CID 11992666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).