methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate

C15H22O5 — CID 14427990

IUPACmethyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C15H22O5/c1-18-14(17)8-4-2-3-7-13(16)12-6-5-9-15(12)19-10-11-20-15/h6H,2-5,7-11H2,1H3
InChIKeyITIUPBNMFJJKLC-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.14
Rot. Bonds7

About methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate

methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate (PubChem CID 14427990) has the molecular formula C15H22O5 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate.

Molecular Properties

Compound Namemethyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate
PubChem CID14427990
Molecular FormulaC15H22O5
Molecular Weight282.34 g/mol
Exact Mass282.15
IUPAC Namemethyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate
SMILESCOC(=O)CCCCCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C15H22O5/c1-18-14(17)8-4-2-3-7-13(16)12-6-5-9-15(12)19-10-11-20-15/h6H,2-5,7-11H2,1H3
InChIKeyITIUPBNMFJJKLC-UHFFFAOYSA-N
XLogP2.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate?
The IUPAC name of methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate (CID 14427990) is methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate.
What is the SMILES notation for methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate?
The canonical SMILES for methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate is COC(=O)CCCCCC(=O)C1=CCCC12OCCO2.
What is the InChIKey of methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate?
The InChIKey is ITIUPBNMFJJKLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O5/c1-18-14(17)8-4-2-3-7-13(16)12-6-5-9-15(12)19-10-11-20-15/h6H,2-5,7-11H2,1H3.
What are the key properties of methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate?
methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate has a molecular weight of 282.34 g/mol, XLogP of 2.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-7-oxoheptanoate is sourced from PubChem (CID 14427990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).