2-(4-methylphenyl)-4-pent-1-enylbenzoic acid

C19H20O2 — CID 54094546

IUPAC2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
SMILESCCCC=Cc1ccc(C(=O)O)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H20O2/c1-3-4-5-6-15-9-12-17(19(20)21)18(13-15)16-10-7-14(2)8-11-16/h5-13H,3-4H2,1-2H3,(H,20,21)
InChIKeyMWEOMLYNVOXORU-UHFFFAOYSA-N
MW280.37 g/mol
LogP5.17
Rot. Bonds5

About 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid

2-(4-methylphenyl)-4-pent-1-enylbenzoic acid (PubChem CID 54094546) has the molecular formula C19H20O2 and a molecular weight of 280.37 g/mol. Its IUPAC name is 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
PubChem CID54094546
Molecular FormulaC19H20O2
Molecular Weight280.37 g/mol
Exact Mass280.15
IUPAC Name2-(4-methylphenyl)-4-pent-1-enylbenzoic acid
SMILESCCCC=Cc1ccc(C(=O)O)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C19H20O2/c1-3-4-5-6-15-9-12-17(19(20)21)18(13-15)16-10-7-14(2)8-11-16/h5-13H,3-4H2,1-2H3,(H,20,21)
InChIKeyMWEOMLYNVOXORU-UHFFFAOYSA-N
XLogP5.17
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.37
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid?
The IUPAC name of 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid (CID 54094546) is 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid?
The canonical SMILES for 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid is CCCC=Cc1ccc(C(=O)O)c(-c2ccc(C)cc2)c1.
What is the InChIKey of 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid?
The InChIKey is MWEOMLYNVOXORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O2/c1-3-4-5-6-15-9-12-17(19(20)21)18(13-15)16-10-7-14(2)8-11-16/h5-13H,3-4H2,1-2H3,(H,20,21).
What are the key properties of 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid?
2-(4-methylphenyl)-4-pent-1-enylbenzoic acid has a molecular weight of 280.37 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-4-pent-1-enylbenzoic acid is sourced from PubChem (CID 54094546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).