methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate

C13H20O4 — CID 134854861

IUPACmethyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate
SMILESCOC(=O)C1CC12CC2COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-15-12(14)10-7-13(10)6-9(13)8-17-11-4-2-3-5-16-11/h9-11H,2-8H2,1H3
InChIKeyKMNYXHISEPLZFS-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.73
Rot. Bonds4

About methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate

methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate (PubChem CID 134854861) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate
PubChem CID134854861
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namemethyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate
SMILESCOC(=O)C1CC12CC2COC1CCCCO1
InChIInChI=1S/C13H20O4/c1-15-12(14)10-7-13(10)6-9(13)8-17-11-4-2-3-5-16-11/h9-11H,2-8H2,1H3
InChIKeyKMNYXHISEPLZFS-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate?
The IUPAC name of methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate (CID 134854861) is methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate.
What is the SMILES notation for methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate?
The canonical SMILES for methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate is COC(=O)C1CC12CC2COC1CCCCO1.
What is the InChIKey of methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate?
The InChIKey is KMNYXHISEPLZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-15-12(14)10-7-13(10)6-9(13)8-17-11-4-2-3-5-16-11/h9-11H,2-8H2,1H3.
What are the key properties of methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate?
methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(oxan-2-yloxymethyl)spiro[2.2]pentane-2-carboxylate is sourced from PubChem (CID 134854861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).