ethyl 3,3-dimethoxycyclobutane-1-carboxylate

C9H16O4 — CID 14143445

IUPACethyl 3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(OC)(OC)C1
InChIInChI=1S/C9H16O4/c1-4-13-8(10)7-5-9(6-7,11-2)12-3/h7H,4-6H2,1-3H3
InChIKeyXDEBGHJYYJVQPH-UHFFFAOYSA-N
MW188.22 g/mol
LogP0.95
Rot. Bonds4

About ethyl 3,3-dimethoxycyclobutane-1-carboxylate

ethyl 3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 14143445) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is ethyl 3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID14143445
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Nameethyl 3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCOC(=O)C1CC(OC)(OC)C1
InChIInChI=1S/C9H16O4/c1-4-13-8(10)7-5-9(6-7,11-2)12-3/h7H,4-6H2,1-3H3
InChIKeyXDEBGHJYYJVQPH-UHFFFAOYSA-N
XLogP0.95
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of ethyl 3,3-dimethoxycyclobutane-1-carboxylate (CID 14143445) is ethyl 3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for ethyl 3,3-dimethoxycyclobutane-1-carboxylate is CCOC(=O)C1CC(OC)(OC)C1.
What is the InChIKey of ethyl 3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is XDEBGHJYYJVQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-4-13-8(10)7-5-9(6-7,11-2)12-3/h7H,4-6H2,1-3H3.
What are the key properties of ethyl 3,3-dimethoxycyclobutane-1-carboxylate?
ethyl 3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 188.22 g/mol, XLogP of 0.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 14143445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).