3-(5-methyl-2-propylphenyl)but-3-enoic acid

C14H18O2 — CID 123682201

IUPAC3-(5-methyl-2-propylphenyl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1cc(C)ccc1CCC
InChIInChI=1S/C14H18O2/c1-4-5-12-7-6-10(2)8-13(12)11(3)9-14(15)16/h6-8H,3-5,9H2,1-2H3,(H,15,16)
InChIKeyZNZKXOVRGXYCLF-UHFFFAOYSA-N
MW218.30 g/mol
LogP3.44
Rot. Bonds5

About 3-(5-methyl-2-propylphenyl)but-3-enoic acid

3-(5-methyl-2-propylphenyl)but-3-enoic acid (PubChem CID 123682201) has the molecular formula C14H18O2 and a molecular weight of 218.30 g/mol. Its IUPAC name is 3-(5-methyl-2-propylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(5-methyl-2-propylphenyl)but-3-enoic acid
PubChem CID123682201
Molecular FormulaC14H18O2
Molecular Weight218.30 g/mol
Exact Mass218.13
IUPAC Name3-(5-methyl-2-propylphenyl)but-3-enoic acid
SMILESC=C(CC(=O)O)c1cc(C)ccc1CCC
InChIInChI=1S/C14H18O2/c1-4-5-12-7-6-10(2)8-13(12)11(3)9-14(15)16/h6-8H,3-5,9H2,1-2H3,(H,15,16)
InChIKeyZNZKXOVRGXYCLF-UHFFFAOYSA-N
XLogP3.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.30
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-propylphenyl)but-3-enoic acid?
The IUPAC name of 3-(5-methyl-2-propylphenyl)but-3-enoic acid (CID 123682201) is 3-(5-methyl-2-propylphenyl)but-3-enoic acid.
What is the SMILES notation for 3-(5-methyl-2-propylphenyl)but-3-enoic acid?
The canonical SMILES for 3-(5-methyl-2-propylphenyl)but-3-enoic acid is C=C(CC(=O)O)c1cc(C)ccc1CCC.
What is the InChIKey of 3-(5-methyl-2-propylphenyl)but-3-enoic acid?
The InChIKey is ZNZKXOVRGXYCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O2/c1-4-5-12-7-6-10(2)8-13(12)11(3)9-14(15)16/h6-8H,3-5,9H2,1-2H3,(H,15,16).
What are the key properties of 3-(5-methyl-2-propylphenyl)but-3-enoic acid?
3-(5-methyl-2-propylphenyl)but-3-enoic acid has a molecular weight of 218.30 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-propylphenyl)but-3-enoic acid is sourced from PubChem (CID 123682201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).