propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate

C11H18O5 — CID 118061571

IUPACpropan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C=O)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O5/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h7-8H,5-6H2,1-4H3
InChIKeyQSOITQCDPQCFGQ-UHFFFAOYSA-N
MW230.26 g/mol
LogP0.91
Rot. Bonds5

About propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate

propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 118061571) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID118061571
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Namepropan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC1(OC)CC(C=O)(C(=O)OC(C)C)C1
InChIInChI=1S/C11H18O5/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h7-8H,5-6H2,1-4H3
InChIKeyQSOITQCDPQCFGQ-UHFFFAOYSA-N
XLogP0.91
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate (CID 118061571) is propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate is COC1(OC)CC(C=O)(C(=O)OC(C)C)C1.
What is the InChIKey of propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is QSOITQCDPQCFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-8(2)16-9(13)10(7-12)5-11(6-10,14-3)15-4/h7-8H,5-6H2,1-4H3.
What are the key properties of propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate?
propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 230.26 g/mol, XLogP of 0.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-formyl-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 118061571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).