1-ethoxycarbonylcyclobutane-1-carboxylic acid

C8H12O4 — CID 10559105

IUPAC1-ethoxycarbonylcyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)
InChIKeyXYHZRSFKDSWLHW-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.80
Rot. Bonds3

About 1-ethoxycarbonylcyclobutane-1-carboxylic acid

1-ethoxycarbonylcyclobutane-1-carboxylic acid (PubChem CID 10559105) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 1-ethoxycarbonylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-ethoxycarbonylcyclobutane-1-carboxylic acid
PubChem CID10559105
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name1-ethoxycarbonylcyclobutane-1-carboxylic acid
SMILESCCOC(=O)C1(C(=O)O)CCC1
InChIInChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10)
InChIKeyXYHZRSFKDSWLHW-UHFFFAOYSA-N
XLogP0.80
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,1-Cyclobutanedicarboxylic acid
CID 2568
Diethyl 1,1-cyclobutanedicarboxylate
CID 77410
Dimethyl cyclobutane-1,1-dicarboxylate
CID 7021469
2-(Ethoxycarbonyl)-2-methylbutanoic acid
CID 13460051
1-(Ethoxycarbonyl)-2,2-dimethylcyclopropane-1-carboxylic acid
CID 25198090
Diethyl 3-methylcyclobutane-1,1-dicarboxylate
CID 284432
Diethyl methylpropylmalonate
CID 41654
2-(Ethoxycarbonyl)-4-methylpentanoic acid
CID 10103941
Ethyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 15670506
1-(Methoxymethyl)cyclobutane-1-carboxylic acid
CID 29893137
Methyl 1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 57478432
Diisopropyl 3-hydroxycyclobutane-1,1-dicarboxylate
CID 69000787

Frequently Asked Questions

What is the IUPAC name of 1-ethoxycarbonylcyclobutane-1-carboxylic acid?
The IUPAC name of 1-ethoxycarbonylcyclobutane-1-carboxylic acid (CID 10559105) is 1-ethoxycarbonylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-ethoxycarbonylcyclobutane-1-carboxylic acid?
The canonical SMILES for 1-ethoxycarbonylcyclobutane-1-carboxylic acid is CCOC(=O)C1(C(=O)O)CCC1.
What is the InChIKey of 1-ethoxycarbonylcyclobutane-1-carboxylic acid?
The InChIKey is XYHZRSFKDSWLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-2-12-7(11)8(6(9)10)4-3-5-8/h2-5H2,1H3,(H,9,10).
What are the key properties of 1-ethoxycarbonylcyclobutane-1-carboxylic acid?
1-ethoxycarbonylcyclobutane-1-carboxylic acid has a molecular weight of 172.18 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxycarbonylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 10559105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).