ethyl cyclobutanecarboxylate;formic acid

C8H14O4 — CID 158508137

IUPACethyl cyclobutanecarboxylate;formic acid
SMILESCCOC(=O)C1CCC1.O=CO
InChIInChI=1S/C7H12O2.CH2O2/c1-2-9-7(8)6-4-3-5-6;2-1-3/h6H,2-5H2,1H3;1H,(H,2,3)
InChIKeyHKSCVDOZMKUQGH-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.05
Rot. Bonds2

About ethyl cyclobutanecarboxylate;formic acid

ethyl cyclobutanecarboxylate;formic acid (PubChem CID 158508137) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is ethyl cyclobutanecarboxylate;formic acid.

Molecular Properties

Compound Nameethyl cyclobutanecarboxylate;formic acid
PubChem CID158508137
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Nameethyl cyclobutanecarboxylate;formic acid
SMILESCCOC(=O)C1CCC1.O=CO
InChIInChI=1S/C7H12O2.CH2O2/c1-2-9-7(8)6-4-3-5-6;2-1-3/h6H,2-5H2,1H3;1H,(H,2,3)
InChIKeyHKSCVDOZMKUQGH-UHFFFAOYSA-N
XLogP1.05
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
ethyl 4-chlorocyclohexane-1-carboxylate
CID 44558677
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
2-oxoethyl cyclobutanecarboxylate
CID 155591676
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 1-formyloxypiperidine-4-carboxylate
CID 175375218
ethyl 4-formyl-4-hydroxycyclohexane-1-carboxylate
CID 118208123
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
cis-ethyl (1R,3S)-3-formylcyclopentane-1-carboxylate
CID 10583280
ethyl 4-(3-chloro-3-oxopropyl)cycloheptane-1-carboxylate
CID 137445547

Frequently Asked Questions

What is the IUPAC name of ethyl cyclobutanecarboxylate;formic acid?
The IUPAC name of ethyl cyclobutanecarboxylate;formic acid (CID 158508137) is ethyl cyclobutanecarboxylate;formic acid.
What is the SMILES notation for ethyl cyclobutanecarboxylate;formic acid?
The canonical SMILES for ethyl cyclobutanecarboxylate;formic acid is CCOC(=O)C1CCC1.O=CO.
What is the InChIKey of ethyl cyclobutanecarboxylate;formic acid?
The InChIKey is HKSCVDOZMKUQGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2.CH2O2/c1-2-9-7(8)6-4-3-5-6;2-1-3/h6H,2-5H2,1H3;1H,(H,2,3).
What are the key properties of ethyl cyclobutanecarboxylate;formic acid?
ethyl cyclobutanecarboxylate;formic acid has a molecular weight of 174.20 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl cyclobutanecarboxylate;formic acid is sourced from PubChem (CID 158508137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).