ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

C12H18O5 — CID 134356083

IUPACethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1)OCC(CO)O2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-4-3-5-12(6-9)16-8-10(7-13)17-12/h6,10,13H,2-5,7-8H2,1H3
InChIKeyLKHIJDQALRTPIV-UHFFFAOYSA-N
MW242.27 g/mol
LogP0.76
Rot. Bonds3

About ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate

ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (PubChem CID 134356083) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.

Molecular Properties

Compound Nameethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
PubChem CID134356083
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
SMILESCCOC(=O)C1=CC2(CCC1)OCC(CO)O2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-4-3-5-12(6-9)16-8-10(7-13)17-12/h6,10,13H,2-5,7-8H2,1H3
InChIKeyLKHIJDQALRTPIV-UHFFFAOYSA-N
XLogP0.76
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The IUPAC name of ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate (CID 134356083) is ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate.
What is the SMILES notation for ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The canonical SMILES for ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is CCOC(=O)C1=CC2(CCC1)OCC(CO)O2.
What is the InChIKey of ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
The InChIKey is LKHIJDQALRTPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-15-11(14)9-4-3-5-12(6-9)16-8-10(7-13)17-12/h6,10,13H,2-5,7-8H2,1H3.
What are the key properties of ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate?
ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 0.76, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(hydroxymethyl)-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate is sourced from PubChem (CID 134356083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).