4-cyclobutyl-5-ethynyl-2-methylbenzoic acid

C14H14O2 — CID 123534129

IUPAC4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
SMILESC#Cc1cc(C(=O)O)c(C)cc1C1CCC1
InChIInChI=1S/C14H14O2/c1-3-10-8-12(14(15)16)9(2)7-13(10)11-5-4-6-11/h1,7-8,11H,4-6H2,2H3,(H,15,16)
InChIKeySWATYPDUCWJAQW-UHFFFAOYSA-N
MW214.26 g/mol
LogP2.94
Rot. Bonds2

About 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid

4-cyclobutyl-5-ethynyl-2-methylbenzoic acid (PubChem CID 123534129) has the molecular formula C14H14O2 and a molecular weight of 214.26 g/mol. Its IUPAC name is 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid.

Molecular Properties

Compound Name4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
PubChem CID123534129
Molecular FormulaC14H14O2
Molecular Weight214.26 g/mol
Exact Mass214.10
IUPAC Name4-cyclobutyl-5-ethynyl-2-methylbenzoic acid
SMILESC#Cc1cc(C(=O)O)c(C)cc1C1CCC1
InChIInChI=1S/C14H14O2/c1-3-10-8-12(14(15)16)9(2)7-13(10)11-5-4-6-11/h1,7-8,11H,4-6H2,2H3,(H,15,16)
InChIKeySWATYPDUCWJAQW-UHFFFAOYSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.26
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid?
The IUPAC name of 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid (CID 123534129) is 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid.
What is the SMILES notation for 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid?
The canonical SMILES for 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid is C#Cc1cc(C(=O)O)c(C)cc1C1CCC1.
What is the InChIKey of 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid?
The InChIKey is SWATYPDUCWJAQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2/c1-3-10-8-12(14(15)16)9(2)7-13(10)11-5-4-6-11/h1,7-8,11H,4-6H2,2H3,(H,15,16).
What are the key properties of 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid?
4-cyclobutyl-5-ethynyl-2-methylbenzoic acid has a molecular weight of 214.26 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclobutyl-5-ethynyl-2-methylbenzoic acid is sourced from PubChem (CID 123534129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).