methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate

C9H14O4 — CID 178200021

IUPACmethyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)OC2C
InChIInChI=1S/C9H14O4/c1-6-9(7(11)12-2)3-8(4-9,5-10)13-6/h6,10H,3-5H2,1-2H3
InChIKeyIILUMOJDAPGDGF-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds2

About methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate

methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate (PubChem CID 178200021) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate
PubChem CID178200021
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namemethyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCOC(=O)C12CC(CO)(C1)OC2C
InChIInChI=1S/C9H14O4/c1-6-9(7(11)12-2)3-8(4-9,5-10)13-6/h6,10H,3-5H2,1-2H3
InChIKeyIILUMOJDAPGDGF-UHFFFAOYSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The IUPAC name of methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate (CID 178200021) is methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate.
What is the SMILES notation for methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The canonical SMILES for methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate is COC(=O)C12CC(CO)(C1)OC2C.
What is the InChIKey of methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The InChIKey is IILUMOJDAPGDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6-9(7(11)12-2)3-8(4-9,5-10)13-6/h6,10H,3-5H2,1-2H3.
What are the key properties of methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(hydroxymethyl)-3-methyl-2-oxabicyclo[2.1.1]hexane-4-carboxylate is sourced from PubChem (CID 178200021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).