ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate

C16H26O4 — CID 16680748

IUPACethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate
SMILESC=CC1(CC(=O)OCC)CCC2(CC1)OCCCCO2
InChIInChI=1S/C16H26O4/c1-3-15(13-14(17)18-4-2)7-9-16(10-8-15)19-11-5-6-12-20-16/h3H,1,4-13H2,2H3
InChIKeyLDKZCSKGURAIJL-UHFFFAOYSA-N
MW282.38 g/mol
LogP3.21
Rot. Bonds4

About ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate

ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate (PubChem CID 16680748) has the molecular formula C16H26O4 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate
PubChem CID16680748
Molecular FormulaC16H26O4
Molecular Weight282.38 g/mol
Exact Mass282.18
IUPAC Nameethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate
SMILESC=CC1(CC(=O)OCC)CCC2(CC1)OCCCCO2
InChIInChI=1S/C16H26O4/c1-3-15(13-14(17)18-4-2)7-9-16(10-8-15)19-11-5-6-12-20-16/h3H,1,4-13H2,2H3
InChIKeyLDKZCSKGURAIJL-UHFFFAOYSA-N
XLogP3.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 53.21
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

3-(1-ethoxyethenyl)-3-prop-2-enoxy-7,12-dioxaspiro[5.6]dodecane
CID 10732718
ethyl 8-methyl-1,4-dioxaspiro[4.51]hexapentacontane-8-carboxylate
CID 139462864
diethyl (6R)-1,7-dioxaspiro[5.5]undecane-4,4-dicarboxylate
CID 134998609
ethyl 2-(4-piperidin-1-yloxan-4-yl)acetate
CID 64539283
ethyl (2S)-2-formyloxane-2-carboxylate
CID 129408231
ethyl 2-[1-(2-ethoxy-2-oxoethyl)cyclobutyl]acetate
CID 12530959
ethyl 2-(4-aminooxan-4-yl)acetate
CID 79002083
ethyl 8-ethoxy-1,4-dioxaspiro[4.5]decane-8-carboxylate
CID 129073640
ethyl (2S)-2-(difluoromethyl)oxane-2-carboxylate
CID 124673562
ethyl 4-(2-methyloxan-2-yl)-4-oxobutanoate
CID 80681018
ethyl 1-ethenylcyclopropane-1-carboxylate
CID 15179001
acetic acid;ethyl 1-ethenylcyclopropane-1-carboxylate
CID 67925632

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate?
The IUPAC name of ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate (CID 16680748) is ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate is C=CC1(CC(=O)OCC)CCC2(CC1)OCCCCO2.
What is the InChIKey of ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate?
The InChIKey is LDKZCSKGURAIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O4/c1-3-15(13-14(17)18-4-2)7-9-16(10-8-15)19-11-5-6-12-20-16/h3H,1,4-13H2,2H3.
What are the key properties of ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate?
ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate has a molecular weight of 282.38 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethenyl-7,12-dioxaspiro[5.6]dodecan-3-yl)acetate is sourced from PubChem (CID 16680748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).