2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid

C19H22O3 — CID 139623906

IUPAC2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
SMILESCc1cc(OCCCCc2ccccc2)cc(C)c1C(=O)O
InChIInChI=1S/C19H22O3/c1-14-12-17(13-15(2)18(14)19(20)21)22-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyUVRJLPSJRAMQHE-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.40
Rot. Bonds7

About 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid

2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid (PubChem CID 139623906) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
PubChem CID139623906
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid
SMILESCc1cc(OCCCCc2ccccc2)cc(C)c1C(=O)O
InChIInChI=1S/C19H22O3/c1-14-12-17(13-15(2)18(14)19(20)21)22-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21)
InChIKeyUVRJLPSJRAMQHE-UHFFFAOYSA-N
XLogP4.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.40
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

2-bromo-1,3-dimethyl-5-(4-phenylbutoxy)benzene
CID 107723846
2-methyl-4-(3-phenylpropoxy)benzoic acid
CID 81293485
3,5-bis(3-phenylpropoxy)benzoic acid
CID 18951534
dimethyl 5-(6-phenylhexoxy)benzene-1,3-dicarboxylate
CID 19930284
2-fluoro-1-methyl-4-(4-phenylbutoxy)benzene
CID 107171456
3-methyl-4-(3-phenylpropoxy)benzoic acid
CID 62703449
1-[3-(4-phenylbutoxy)phenyl]ethanone
CID 114333666
2-[3-(4-phenylbutoxy)phenyl]acetic acid
CID 114332927
N-[4-(4-phenylbutoxy)phenyl]acetamide
CID 143188438
4-(4-phenylbutoxy)benzamide
CID 11963163
1,3-dimethyl-2-(4-phenylbutoxy)benzene
CID 114334885
1,3-difluoro-2-methyl-5-(3-phenylpropoxy)benzene
CID 59931437

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid?
The IUPAC name of 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid (CID 139623906) is 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid.
What is the SMILES notation for 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid?
The canonical SMILES for 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid is Cc1cc(OCCCCc2ccccc2)cc(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid?
The InChIKey is UVRJLPSJRAMQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-14-12-17(13-15(2)18(14)19(20)21)22-11-7-6-10-16-8-4-3-5-9-16/h3-5,8-9,12-13H,6-7,10-11H2,1-2H3,(H,20,21).
What are the key properties of 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid?
2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid has a molecular weight of 298.38 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-4-(4-phenylbutoxy)benzoic acid is sourced from PubChem (CID 139623906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).