5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid

C22H28O3 — CID 139921983

IUPAC5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-17(2)15-19-7-9-20(10-8-19)16-25-21-13-11-18(12-14-21)5-3-4-6-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3,(H,23,24)
InChIKeyOYNVDAXLOAZOOT-UHFFFAOYSA-N
MW340.46 g/mol
LogP5.26
Rot. Bonds10

About 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid

5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid (PubChem CID 139921983) has the molecular formula C22H28O3 and a molecular weight of 340.46 g/mol. Its IUPAC name is 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
PubChem CID139921983
Molecular FormulaC22H28O3
Molecular Weight340.46 g/mol
Exact Mass340.20
IUPAC Name5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid
SMILESCC(C)Cc1ccc(COc2ccc(CCCCC(=O)O)cc2)cc1
InChIInChI=1S/C22H28O3/c1-17(2)15-19-7-9-20(10-8-19)16-25-21-13-11-18(12-14-21)5-3-4-6-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3,(H,23,24)
InChIKeyOYNVDAXLOAZOOT-UHFFFAOYSA-N
XLogP5.26
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500340.46
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(4-phenylmethoxyphenyl)hexanoic acid
CID 138486172
7-[4-(2-methylpropyl)phenoxy]heptanoic acid
CID 59134606
4-[4-(2-methylpropoxy)phenyl]butanoic acid
CID 82050407
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
7-(4-hexylphenoxy)heptanoic acid
CID 54502336
4-[1-[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]indol-3-yl]butanoic acid
CID 10504527
3-[4-(3-methylbutoxy)phenyl]propanoic acid
CID 167220539
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
(4S)-5-(4-phenylmethoxyphenyl)-4-[3-(3-phenylpropoxy)propanoylamino]pentanoic acid
CID 58929433
5-(4-phenylmethoxyphenoxy)pentanoic acid
CID 11695119
2-methyl-5-(4-phenylmethoxyphenyl)pentanoic acid
CID 175893431
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid?
The IUPAC name of 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid (CID 139921983) is 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid?
The canonical SMILES for 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid is CC(C)Cc1ccc(COc2ccc(CCCCC(=O)O)cc2)cc1.
What is the InChIKey of 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid?
The InChIKey is OYNVDAXLOAZOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O3/c1-17(2)15-19-7-9-20(10-8-19)16-25-21-13-11-18(12-14-21)5-3-4-6-22(23)24/h7-14,17H,3-6,15-16H2,1-2H3,(H,23,24).
What are the key properties of 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid?
5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid has a molecular weight of 340.46 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-(2-methylpropyl)phenyl]methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 139921983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).