2-but-3-ynylcyclobutane-1-carboxylic acid

C9H12O2 — CID 81009237

IUPAC2-but-3-ynylcyclobutane-1-carboxylic acid
SMILESC#CCCC1CCC1C(=O)O
InChIInChI=1S/C9H12O2/c1-2-3-4-7-5-6-8(7)9(10)11/h1,7-8H,3-6H2,(H,10,11)
InChIKeyDBFYMHPNUMQBMS-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.51
Rot. Bonds3

About 2-but-3-ynylcyclobutane-1-carboxylic acid

2-but-3-ynylcyclobutane-1-carboxylic acid (PubChem CID 81009237) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 2-but-3-ynylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name2-but-3-ynylcyclobutane-1-carboxylic acid
PubChem CID81009237
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name2-but-3-ynylcyclobutane-1-carboxylic acid
SMILESC#CCCC1CCC1C(=O)O
InChIInChI=1S/C9H12O2/c1-2-3-4-7-5-6-8(7)9(10)11/h1,7-8H,3-6H2,(H,10,11)
InChIKeyDBFYMHPNUMQBMS-UHFFFAOYSA-N
XLogP1.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.51
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 2-but-3-ynylcyclobutane-1-carboxylic acid?
The IUPAC name of 2-but-3-ynylcyclobutane-1-carboxylic acid (CID 81009237) is 2-but-3-ynylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 2-but-3-ynylcyclobutane-1-carboxylic acid?
The canonical SMILES for 2-but-3-ynylcyclobutane-1-carboxylic acid is C#CCCC1CCC1C(=O)O.
What is the InChIKey of 2-but-3-ynylcyclobutane-1-carboxylic acid?
The InChIKey is DBFYMHPNUMQBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-2-3-4-7-5-6-8(7)9(10)11/h1,7-8H,3-6H2,(H,10,11).
What are the key properties of 2-but-3-ynylcyclobutane-1-carboxylic acid?
2-but-3-ynylcyclobutane-1-carboxylic acid has a molecular weight of 152.19 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-but-3-ynylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 81009237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).