1-but-3-enylcyclobutane-1-carboxylic acid

C9H14O2 — CID 79425082

IUPAC1-but-3-enylcyclobutane-1-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCC1
InChIInChI=1S/C9H14O2/c1-2-3-5-9(8(10)11)6-4-7-9/h2H,1,3-7H2,(H,10,11)
InChIKeyJBVDIGGQAOGTHV-UHFFFAOYSA-N
MW154.21 g/mol
LogP2.21
Rot. Bonds4

About 1-but-3-enylcyclobutane-1-carboxylic acid

1-but-3-enylcyclobutane-1-carboxylic acid (PubChem CID 79425082) has the molecular formula C9H14O2 and a molecular weight of 154.21 g/mol. Its IUPAC name is 1-but-3-enylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-but-3-enylcyclobutane-1-carboxylic acid
PubChem CID79425082
Molecular FormulaC9H14O2
Molecular Weight154.21 g/mol
Exact Mass154.10
IUPAC Name1-but-3-enylcyclobutane-1-carboxylic acid
SMILESC=CCCC1(C(=O)O)CCC1
InChIInChI=1S/C9H14O2/c1-2-3-5-9(8(10)11)6-4-7-9/h2H,1,3-7H2,(H,10,11)
InChIKeyJBVDIGGQAOGTHV-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.21
LogP ≤ 52.21
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 1-but-3-enylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-but-3-enylcyclobutane-1-carboxylic acid (CID 79425082) is 1-but-3-enylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-but-3-enylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-but-3-enylcyclobutane-1-carboxylic acid is C=CCCC1(C(=O)O)CCC1.
What is the InChIKey of 1-but-3-enylcyclobutane-1-carboxylic acid?
The InChIKey is JBVDIGGQAOGTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O2/c1-2-3-5-9(8(10)11)6-4-7-9/h2H,1,3-7H2,(H,10,11).
What are the key properties of 1-but-3-enylcyclobutane-1-carboxylic acid?
1-but-3-enylcyclobutane-1-carboxylic acid has a molecular weight of 154.21 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 79425082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).