4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid

C20H22O2 — CID 123526620

IUPAC4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid
SMILESC=C(CC)c1c(C)cccc1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22O2/c1-4-14(2)19-15(3)6-5-7-17(19)11-8-16-9-12-18(13-10-16)20(21)22/h5-7,9-10,12-13H,2,4,8,11H2,1,3H3,(H,21,22)
InChIKeyFITNBDHDSCRQQZ-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.90
Rot. Bonds6

About 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid

4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid (PubChem CID 123526620) has the molecular formula C20H22O2 and a molecular weight of 294.39 g/mol. Its IUPAC name is 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid
PubChem CID123526620
Molecular FormulaC20H22O2
Molecular Weight294.39 g/mol
Exact Mass294.16
IUPAC Name4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid
SMILESC=C(CC)c1c(C)cccc1CCc1ccc(C(=O)O)cc1
InChIInChI=1S/C20H22O2/c1-4-14(2)19-15(3)6-5-7-17(19)11-8-16-9-12-18(13-10-16)20(21)22/h5-7,9-10,12-13H,2,4,8,11H2,1,3H3,(H,21,22)
InChIKeyFITNBDHDSCRQQZ-UHFFFAOYSA-N
XLogP4.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-but-1-en-2-ylbenzoic acid
CID 69283936
4-[[(2,6-dimethylbenzoyl)amino]methyl]benzoic acid
CID 103925447
[(E)-1,2-bis(2,6-dimethylphenyl)-2-(4-propylbenzoyl)oxyethenyl] 4-propylbenzoate
CID 134263019
4-[3-[methyl-[(2-methylphenyl)methyl]amino]-3-oxopropyl]benzoic acid
CID 119179454
4-butylbenzoic acid;zinc
CID 175174767
CID 69445910
CID 69445910
ethane;4-propylbenzoic acid
CID 91047964
4-[[methyl-[3-(2-methylphenyl)propanoyl]amino]methyl]benzoic acid
CID 119225951
4-[2-[3-(2-methylphenyl)propanoylamino]ethyl]benzoic acid
CID 119168685
2-methyl-4-[2-[2-(2-phenylethyl)phenyl]ethyl]benzoic acid
CID 22675489
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid?
The IUPAC name of 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid (CID 123526620) is 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid.
What is the SMILES notation for 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid?
The canonical SMILES for 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid is C=C(CC)c1c(C)cccc1CCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid?
The InChIKey is FITNBDHDSCRQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O2/c1-4-14(2)19-15(3)6-5-7-17(19)11-8-16-9-12-18(13-10-16)20(21)22/h5-7,9-10,12-13H,2,4,8,11H2,1,3H3,(H,21,22).
What are the key properties of 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid?
4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid has a molecular weight of 294.39 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-but-1-en-2-yl-3-methylphenyl)ethyl]benzoic acid is sourced from PubChem (CID 123526620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).