4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid

C26H30O4 — CID 46206807

IUPAC4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H30O4/c27-22-13-9-20(10-14-22)26(25-18-4-1-5-19(25)7-2-6-18)21-11-15-23(16-12-21)30-17-3-8-24(28)29/h9-16,18-19,27H,1-8,17H2,(H,28,29)
InChIKeyDGWXQNBGRPDJIE-UHFFFAOYSA-N
MW406.52 g/mol
LogP6.04
Rot. Bonds7

About 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid

4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid (PubChem CID 46206807) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
PubChem CID46206807
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid
SMILESO=C(O)CCCOc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1
InChIInChI=1S/C26H30O4/c27-22-13-9-20(10-14-22)26(25-18-4-1-5-19(25)7-2-6-18)21-11-15-23(16-12-21)30-17-3-8-24(28)29/h9-16,18-19,27H,1-8,17H2,(H,28,29)
InChIKeyDGWXQNBGRPDJIE-UHFFFAOYSA-N
XLogP6.04
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[4-[(E)-(4-hydroxyphenyl)-(3,3,5-trimethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 142996872
N-[4-[4-[2-adamantylidene-(4-hydroxyphenyl)methyl]phenoxy]butyl]-3-cyclohexylpropanamide
CID 153374591
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[2-adamantylidene-[4-(3-aminopropoxy)phenyl]methyl]phenol;3-aminopropan-1-ol
CID 160816106
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
4-(4-aminophenoxy)butanoic acid
CID 14451763
4-[4-[phenyl-(3,3,5,5-tetramethylcyclohexylidene)methyl]phenoxy]butanoic acid
CID 11992669
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
CID 101496849
4-[4-[1-(4-hydroxyphenyl)-2-phenylbut-2-enyl]phenoxy]butanoic acid
CID 90901535
4-[2-(4-cyclohexylphenoxy)ethoxy]benzoic acid
CID 22682606
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200

Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid (CID 46206807) is 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid is O=C(O)CCCOc1ccc(C(=C2C3CCCC2CCC3)c2ccc(O)cc2)cc1.
What is the InChIKey of 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid?
The InChIKey is DGWXQNBGRPDJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c27-22-13-9-20(10-14-22)26(25-18-4-1-5-19(25)7-2-6-18)21-11-15-23(16-12-21)30-17-3-8-24(28)29/h9-16,18-19,27H,1-8,17H2,(H,28,29).
What are the key properties of 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid?
4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid has a molecular weight of 406.52 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-bicyclo[3.3.1]nonanylidene-(4-hydroxyphenyl)methyl]phenoxy]butanoic acid is sourced from PubChem (CID 46206807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).