propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate

C12H22O4 — CID 166779836

IUPACpropyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCCOC(=O)C1(CC)CC(OC)(OC)C1
InChIInChI=1S/C12H22O4/c1-5-7-16-10(13)11(6-2)8-12(9-11,14-3)15-4/h5-9H2,1-4H3
InChIKeyNZOGRIRMXXDBQI-UHFFFAOYSA-N
MW230.30 g/mol
LogP2.12
Rot. Bonds6

About propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate

propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 166779836) has the molecular formula C12H22O4 and a molecular weight of 230.30 g/mol. Its IUPAC name is propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID166779836
Molecular FormulaC12H22O4
Molecular Weight230.30 g/mol
Exact Mass230.15
IUPAC Namepropyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCCCOC(=O)C1(CC)CC(OC)(OC)C1
InChIInChI=1S/C12H22O4/c1-5-7-16-10(13)11(6-2)8-12(9-11,14-3)15-4/h5-9H2,1-4H3
InChIKeyNZOGRIRMXXDBQI-UHFFFAOYSA-N
XLogP2.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 52.12
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 propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate (CID 166779836) is propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate is CCCOC(=O)C1(CC)CC(OC)(OC)C1.
What is the InChIKey of propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is NZOGRIRMXXDBQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O4/c1-5-7-16-10(13)11(6-2)8-12(9-11,14-3)15-4/h5-9H2,1-4H3.
What are the key properties of propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate?
propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 230.30 g/mol, XLogP of 2.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 1-ethyl-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 166779836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).