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

C27H34O3 — CID 11992669

IUPAC4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
SMILESCC1(C)CC(=C(c2ccccc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C27H34O3/c1-26(2)17-22(18-27(3,4)19-26)25(20-9-6-5-7-10-20)21-12-14-23(15-13-21)30-16-8-11-24(28)29/h5-7,9-10,12-15H,8,11,16-19H2,1-4H3,(H,28,29)
InChIKeyIUXLRIKNIMNSCZ-UHFFFAOYSA-N
MW406.57 g/mol
LogP6.97
Rot. Bonds7

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

4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid (PubChem CID 11992669) has the molecular formula C27H34O3 and a molecular weight of 406.57 g/mol. Its IUPAC name is 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
PubChem CID11992669
Molecular FormulaC27H34O3
Molecular Weight406.57 g/mol
Exact Mass406.25
IUPAC Name4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
SMILESCC1(C)CC(=C(c2ccccc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1
InChIInChI=1S/C27H34O3/c1-26(2)17-22(18-27(3,4)19-26)25(20-9-6-5-7-10-20)21-12-14-23(15-13-21)30-16-8-11-24(28)29/h5-7,9-10,12-15H,8,11,16-19H2,1-4H3,(H,28,29)
InChIKeyIUXLRIKNIMNSCZ-UHFFFAOYSA-N
XLogP6.97
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]acetic acid
CID 11992666
2-[4-[(E)-(3-amino-3,5,5-trimethylcyclohexylidene)-phenylmethyl]phenoxy]acetic acid
CID 163956263
4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 142996872
4-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butan-1-ol
CID 11992774
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
2-[2-[2-methyl-5-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]ethoxy]ethanol
CID 11992776
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
9-phenoxynonanoic acid
CID 15887638
[4-[3-[3-[3-(4-benzoylphenoxy)propyl]-1-bicyclo[1.1.1]pentanyl]propoxy]phenyl]-phenylmethanone
CID 5250881
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
[4-[8-(4-benzoylphenoxy)octoxy]phenyl]-phenylmethanone
CID 134886756

Frequently Asked Questions

What is the IUPAC name of 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid (CID 11992669) is 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid is CC1(C)CC(=C(c2ccccc2)c2ccc(OCCCC(=O)O)cc2)CC(C)(C)C1.
What is the InChIKey of 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid?
The InChIKey is IUXLRIKNIMNSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O3/c1-26(2)17-22(18-27(3,4)19-26)25(20-9-6-5-7-10-20)21-12-14-23(15-13-21)30-16-8-11-24(28)29/h5-7,9-10,12-15H,8,11,16-19H2,1-4H3,(H,28,29).
What are the key properties of 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid?
4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid has a molecular weight of 406.57 g/mol, XLogP of 6.97, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 11992669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).