5-but-3-en-2-yl-2-methylbenzoic acid

C12H14O2 — CID 176978689

IUPAC5-but-3-en-2-yl-2-methylbenzoic acid
SMILESC=CC(C)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-4-8(2)10-6-5-9(3)11(7-10)12(13)14/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyBCGBKLIOTGUGKC-UHFFFAOYSA-N
MW190.24 g/mol
LogP2.98
Rot. Bonds3

About 5-but-3-en-2-yl-2-methylbenzoic acid

5-but-3-en-2-yl-2-methylbenzoic acid (PubChem CID 176978689) has the molecular formula C12H14O2 and a molecular weight of 190.24 g/mol. Its IUPAC name is 5-but-3-en-2-yl-2-methylbenzoic acid.

Molecular Properties

Compound Name5-but-3-en-2-yl-2-methylbenzoic acid
PubChem CID176978689
Molecular FormulaC12H14O2
Molecular Weight190.24 g/mol
Exact Mass190.10
IUPAC Name5-but-3-en-2-yl-2-methylbenzoic acid
SMILESC=CC(C)c1ccc(C)c(C(=O)O)c1
InChIInChI=1S/C12H14O2/c1-4-8(2)10-6-5-9(3)11(7-10)12(13)14/h4-8H,1H2,2-3H3,(H,13,14)
InChIKeyBCGBKLIOTGUGKC-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.24
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-but-3-en-2-yl-2-methylbenzoic acid?
The IUPAC name of 5-but-3-en-2-yl-2-methylbenzoic acid (CID 176978689) is 5-but-3-en-2-yl-2-methylbenzoic acid.
What is the SMILES notation for 5-but-3-en-2-yl-2-methylbenzoic acid?
The canonical SMILES for 5-but-3-en-2-yl-2-methylbenzoic acid is C=CC(C)c1ccc(C)c(C(=O)O)c1.
What is the InChIKey of 5-but-3-en-2-yl-2-methylbenzoic acid?
The InChIKey is BCGBKLIOTGUGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O2/c1-4-8(2)10-6-5-9(3)11(7-10)12(13)14/h4-8H,1H2,2-3H3,(H,13,14).
What are the key properties of 5-but-3-en-2-yl-2-methylbenzoic acid?
5-but-3-en-2-yl-2-methylbenzoic acid has a molecular weight of 190.24 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-but-3-en-2-yl-2-methylbenzoic acid is sourced from PubChem (CID 176978689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).