methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate

C10H18O5 — CID 86724266

IUPACmethyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(C)O)CC(OC)(OC)C1
InChIInChI=1S/C10H18O5/c1-7(11)9(8(12)13-2)5-10(6-9,14-3)15-4/h7,11H,5-6H2,1-4H3
InChIKeyQGSJRPRUPAOHTD-UHFFFAOYSA-N
MW218.25 g/mol
LogP0.31
Rot. Bonds4

About methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate

methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate (PubChem CID 86724266) has the molecular formula C10H18O5 and a molecular weight of 218.25 g/mol. Its IUPAC name is methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
PubChem CID86724266
Molecular FormulaC10H18O5
Molecular Weight218.25 g/mol
Exact Mass218.12
IUPAC Namemethyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate
SMILESCOC(=O)C1(C(C)O)CC(OC)(OC)C1
InChIInChI=1S/C10H18O5/c1-7(11)9(8(12)13-2)5-10(6-9,14-3)15-4/h7,11H,5-6H2,1-4H3
InChIKeyQGSJRPRUPAOHTD-UHFFFAOYSA-N
XLogP0.31
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The IUPAC name of methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate (CID 86724266) is methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate is COC(=O)C1(C(C)O)CC(OC)(OC)C1.
What is the InChIKey of methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
The InChIKey is QGSJRPRUPAOHTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O5/c1-7(11)9(8(12)13-2)5-10(6-9,14-3)15-4/h7,11H,5-6H2,1-4H3.
What are the key properties of methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate?
methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate has a molecular weight of 218.25 g/mol, XLogP of 0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(1-hydroxyethyl)-3,3-dimethoxycyclobutane-1-carboxylate is sourced from PubChem (CID 86724266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).