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

C9H14O4 — CID 138039631

IUPACethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCCOC(=O)C12COC(CO)(C1)C2
InChIInChI=1S/C9H14O4/c1-2-12-7(11)8-3-9(4-8,5-10)13-6-8/h10H,2-6H2,1H3
InChIKeyLMIQLELWPTXRQG-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.09
Rot. Bonds3

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

ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate (PubChem CID 138039631) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
PubChem CID138039631
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Nameethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate
SMILESCCOC(=O)C12COC(CO)(C1)C2
InChIInChI=1S/C9H14O4/c1-2-12-7(11)8-3-9(4-8,5-10)13-6-8/h10H,2-6H2,1H3
InChIKeyLMIQLELWPTXRQG-UHFFFAOYSA-N
XLogP0.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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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Related Compounds

ethyl 3-aminobicyclo[1.1.1]pentane-1-carboxylate
CID 122237424
ethyl 2-ethoxyoxirane-2-carboxylate
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CID 130429896
(4-ethoxycarbonyl-2-oxabicyclo[2.1.1]hexan-1-yl)methyl 2-oxo-1,3,4,5-tetrahydro-1-benzazepine-8-carboxylate
CID 166298383
ethyl 4,4-difluoro-2-methyloxolane-2-carboxylate
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ethyl 4-carbamoylbicyclo[2.2.2]octane-1-carboxylate
CID 736922
diethyl cyclobut-2-ene-1,1-dicarboxylate
CID 141086689
ethyl 3,3-difluoro-1-(hydroxymethyl)cyclobutane-1-carboxylate
CID 162420364
cyclopentane;ethyl 2-propyloxirane-2-carboxylate
CID 88748989
ethyl 1,2-bis(hydroxymethyl)cyclopropane-1-carboxylate
CID 12035454
ethyl 4-methoxybicyclo[2.2.2]octane-1-carboxylate
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ethyl 2-(2,2-dichloroethyl)oxirane-2-carboxylate
CID 10987602

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The IUPAC name of ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate (CID 138039631) is ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate.
What is the SMILES notation for ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The canonical SMILES for ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate is CCOC(=O)C12COC(CO)(C1)C2.
What is the InChIKey of ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
The InChIKey is LMIQLELWPTXRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-2-12-7(11)8-3-9(4-8,5-10)13-6-8/h10H,2-6H2,1H3.
What are the key properties of ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate?
ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate has a molecular weight of 186.21 g/mol, XLogP of 0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(hydroxymethyl)-2-oxabicyclo[2.1.1]hexane-4-carboxylate is sourced from PubChem (CID 138039631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).