ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate

C13H22O4 — CID 51003259

IUPACethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyDTKHQIIDEUOMBF-NSHDSACASA-N
MW242.31 g/mol
LogP2.41
Rot. Bonds4

About ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate

ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate (PubChem CID 51003259) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate
PubChem CID51003259
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Nameethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate
SMILESCCOC(=O)CC[C@H]1COC2(CCCCC2)O1
InChIInChI=1S/C13H22O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h11H,2-10H2,1H3/t11-/m0/s1
InChIKeyDTKHQIIDEUOMBF-NSHDSACASA-N
XLogP2.41
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl levulinate propyleneglycol ketal
CID 221634
Cyclohexyl 3-(2-methyl-1,3-dioxolan-2-yl)propanoate
CID 243715
Ethyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11788909
methyl (2S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 9815651
methyl 3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 88393909
Ethyl 3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoropropanoate
CID 129098110
ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]-2-fluoro-2-methylpropanoate
CID 141885166
ethyl (2R)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-fluoropropanoate
CID 144690999
cyclohexyl (2S)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-2-methylpropanoate
CID 144754201
Ethyl 3-(2,4,5-trimethyl-1,3-dioxolan-2-yl)propanoate
CID 221651
Ethyl 2-ethyl-1,3-dioxolane-2-propanoate
CID 14334689
ethyl 3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 22831642

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate?
The IUPAC name of ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate (CID 51003259) is ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate?
The canonical SMILES for ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate is CCOC(=O)CC[C@H]1COC2(CCCCC2)O1.
What is the InChIKey of ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate?
The InChIKey is DTKHQIIDEUOMBF-NSHDSACASA-N. The full InChI is InChI=1S/C13H22O4/c1-2-15-12(14)7-6-11-10-16-13(17-11)8-4-3-5-9-13/h11H,2-10H2,1H3/t11-/m0/s1.
What are the key properties of ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate?
ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate has a molecular weight of 242.31 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-1,4-dioxaspiro[4.5]decan-3-yl]propanoate is sourced from PubChem (CID 51003259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).