3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid

C20H20O3 — CID 57402427

IUPAC3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O3/c1-3-4-18(13-20(21)22)17-9-11-19(12-10-17)23-14-16-7-5-15(2)6-8-16/h5-12,18H,13-14H2,1-2H3,(H,21,22)
InChIKeyPSTFRJOJZBSYAC-UHFFFAOYSA-N
MW308.38 g/mol
LogP4.16
Rot. Bonds6

About 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid

3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid (PubChem CID 57402427) has the molecular formula C20H20O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid.

Molecular Properties

Compound Name3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
PubChem CID57402427
Molecular FormulaC20H20O3
Molecular Weight308.38 g/mol
Exact Mass308.14
IUPAC Name3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid
SMILESCC#CC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1
InChIInChI=1S/C20H20O3/c1-3-4-18(13-20(21)22)17-9-11-19(12-10-17)23-14-16-7-5-15(2)6-8-16/h5-12,18H,13-14H2,1-2H3,(H,21,22)
InChIKeyPSTFRJOJZBSYAC-UHFFFAOYSA-N
XLogP4.16
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The IUPAC name of 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid (CID 57402427) is 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid.
What is the SMILES notation for 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The canonical SMILES for 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid is CC#CC(CC(=O)O)c1ccc(OCc2ccc(C)cc2)cc1.
What is the InChIKey of 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
The InChIKey is PSTFRJOJZBSYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O3/c1-3-4-18(13-20(21)22)17-9-11-19(12-10-17)23-14-16-7-5-15(2)6-8-16/h5-12,18H,13-14H2,1-2H3,(H,21,22).
What are the key properties of 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid?
3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid has a molecular weight of 308.38 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4-methylphenyl)methoxy]phenyl]hex-4-ynoic acid is sourced from PubChem (CID 57402427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).