3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid

C20H24O4 — CID 82097997

IUPAC3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
SMILESCC(C)c1ccc(OCCCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H24O4/c1-15(2)16-8-10-18(11-9-16)23-12-3-4-13-24-19-7-5-6-17(14-19)20(21)22/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyUWRZVYAOZDAHIK-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.75
Rot. Bonds9

About 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid

3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid (PubChem CID 82097997) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
PubChem CID82097997
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid
SMILESCC(C)c1ccc(OCCCCOc2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C20H24O4/c1-15(2)16-8-10-18(11-9-16)23-12-3-4-13-24-19-7-5-6-17(14-19)20(21)22/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,21,22)
InChIKeyUWRZVYAOZDAHIK-UHFFFAOYSA-N
XLogP4.75
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-methylphenoxy)propoxy]benzoic acid
CID 63072752
3-butoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4956704
3-[3-(2-propan-2-yloxyethoxy)propoxy]benzoic acid
CID 63073446
3-[2-(1-methoxyethoxy)ethoxy]benzoic acid
CID 18784841
3-[3-[methyl(3-methylbutan-2-yl)amino]propoxy]benzoic acid
CID 63067760
3-[3-[methyl(2-methylpropyl)amino]propoxy]benzoic acid
CID 63069312
N'-[2-(4-propan-2-ylphenoxy)acetyl]-3-propoxybenzohydrazide
CID 4960138
3-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 63073270
3-[2-(2-methylpropylamino)ethoxy]benzoic acid
CID 103231029
3-[2-[bis(2-methylpropyl)amino]ethoxy]benzoic acid
CID 22682901
3-(4-butoxybenzoyl)oxybenzoic acid
CID 54855226
3-[2-(5-methylhexan-2-ylamino)ethoxy]benzoic acid
CID 103252192

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid?
The IUPAC name of 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid (CID 82097997) is 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid.
What is the SMILES notation for 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid?
The canonical SMILES for 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid is CC(C)c1ccc(OCCCCOc2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid?
The InChIKey is UWRZVYAOZDAHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-15(2)16-8-10-18(11-9-16)23-12-3-4-13-24-19-7-5-6-17(14-19)20(21)22/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid?
3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid has a molecular weight of 328.41 g/mol, XLogP of 4.75, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-propan-2-ylphenoxy)butoxy]benzoic acid is sourced from PubChem (CID 82097997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).