ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate

C13H20O4 — CID 135043718

IUPACethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
SMILESCCOC(=O)CCC1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h5H,2-4,6-10H2,1H3
InChIKeyZADWKTDKLXWKLK-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.18
Rot. Bonds4

About ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate

ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate (PubChem CID 135043718) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
PubChem CID135043718
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Nameethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
SMILESCCOC(=O)CCC1=CCC2(CC1)OCCO2
InChIInChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h5H,2-4,6-10H2,1H3
InChIKeyZADWKTDKLXWKLK-UHFFFAOYSA-N
XLogP2.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexene-1-acetic acid, 1-methylethyl ester
CID 175572
Ethyl (1'-cyclohexenyl)acetate
CID 138327
(Z)-15-(2-ethyl-1,3-dioxolan-2-yl)pentadec-9-enoic acid
CID 52943700
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z)-octadec-9-enoate
CID 14866490
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 21159825
3-[2-(1,3-Dioxolan-2-yl)ethyl]cyclohex-3-en-1-one
CID 13396914
(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate
CID 135047803
9,12,15-Octadecatrienoic acid, 2,2-dimethyl-1,3-dioxolan-4-ylmethyl ester, (Z,Z,Z)-
CID 5364049
4,4-Ethylendioxy-1-(5-oxohexanoyl)cyclohexene
CID 13874342
(2,2-Dimethyl-1,3-dioxolan-4-yl)methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 71749805
methyl 4-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]butanoate
CID 71813292
methyl 5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanoate
CID 71813624

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate?
The IUPAC name of ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate (CID 135043718) is ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate.
What is the SMILES notation for ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate?
The canonical SMILES for ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate is CCOC(=O)CCC1=CCC2(CC1)OCCO2.
What is the InChIKey of ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate?
The InChIKey is ZADWKTDKLXWKLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-2-15-12(14)4-3-11-5-7-13(8-6-11)16-9-10-17-13/h5H,2-4,6-10H2,1H3.
What are the key properties of ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate?
ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate has a molecular weight of 240.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate is sourced from PubChem (CID 135043718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).