1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid

C8H12O3 — CID 166000583

IUPAC1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(COC)(C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-6-3-8(4-6,5-11-2)7(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyKDCUPVMKMJQACD-UHFFFAOYSA-N
MW156.18 g/mol
LogP1.05
Rot. Bonds3

About 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid

1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid (PubChem CID 166000583) has the molecular formula C8H12O3 and a molecular weight of 156.18 g/mol. Its IUPAC name is 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid
PubChem CID166000583
Molecular FormulaC8H12O3
Molecular Weight156.18 g/mol
Exact Mass156.08
IUPAC Name1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid
SMILESC=C1CC(COC)(C(=O)O)C1
InChIInChI=1S/C8H12O3/c1-6-3-8(4-6,5-11-2)7(9)10/h1,3-5H2,2H3,(H,9,10)
InChIKeyKDCUPVMKMJQACD-UHFFFAOYSA-N
XLogP1.05
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.18
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid?
The IUPAC name of 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid (CID 166000583) is 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid is C=C1CC(COC)(C(=O)O)C1.
What is the InChIKey of 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid?
The InChIKey is KDCUPVMKMJQACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3/c1-6-3-8(4-6,5-11-2)7(9)10/h1,3-5H2,2H3,(H,9,10).
What are the key properties of 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid?
1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid has a molecular weight of 156.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methoxymethyl)-3-methylidenecyclobutane-1-carboxylic acid is sourced from PubChem (CID 166000583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).