ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

C12H18O5 — CID 156693312

IUPACethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)OCC(C=O)O2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-9)16-8-10(7-13)17-12/h7,9-10H,2-6,8H2,1H3
InChIKeyISMMJAFRJXOALX-UHFFFAOYSA-N
MW242.27 g/mol
LogP1.05
Rot. Bonds3

About ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate

ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (PubChem CID 156693312) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
PubChem CID156693312
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Nameethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1CCC2(CC1)OCC(C=O)O2
InChIInChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-9)16-8-10(7-13)17-12/h7,9-10H,2-6,8H2,1H3
InChIKeyISMMJAFRJXOALX-UHFFFAOYSA-N
XLogP1.05
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1,4-dioxaspiro(4.5)decane-8-carboxylate
CID 10488810
Methyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 10845708
Ethyl 8-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 59030594
1,4-Dioxaspiro(4.5)decane-8-carboxylic acid, 7-oxo-, ethyl ester
CID 58997723
[(2S)-4-[(3R)-3-(methoxymethoxy)-4-oxobutyl]-2-methyl-5-oxooxolan-3-yl] acetate
CID 11129948
ethyl 4-[(4S,5S)-5-formyl-2-oxo-1,3-dioxolan-4-yl]butanoate
CID 10728148
Ethyl 1,4-dioxaspiro[4.5]decane-8-carboperoxoate
CID 59030654
Methyl 3-ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 66911051
Tert-butyl 1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 67169829
3-Methyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 68327933
3-Ethyl-1,4-dioxaspiro[4.5]decane-8-carboxylic acid
CID 83704103
Methyl 7-oxo-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 86116665

Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The IUPAC name of ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate (CID 156693312) is ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1CCC2(CC1)OCC(C=O)O2.
What is the InChIKey of ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
The InChIKey is ISMMJAFRJXOALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O5/c1-2-15-11(14)9-3-5-12(6-4-9)16-8-10(7-13)17-12/h7,9-10H,2-6,8H2,1H3.
What are the key properties of ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate?
ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate has a molecular weight of 242.27 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-1,4-dioxaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 156693312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).