methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate

C14H20O5 — CID 12051009

IUPACmethyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C14H20O5/c1-17-13(16)7-3-2-6-12(15)11-5-4-8-14(11)18-9-10-19-14/h5H,2-4,6-10H2,1H3
InChIKeyRNFKJPSMFMHVJF-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.75
Rot. Bonds6

About methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate

methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate (PubChem CID 12051009) has the molecular formula C14H20O5 and a molecular weight of 268.31 g/mol. Its IUPAC name is methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate.

Molecular Properties

Compound Namemethyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate
PubChem CID12051009
Molecular FormulaC14H20O5
Molecular Weight268.31 g/mol
Exact Mass268.13
IUPAC Namemethyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate
SMILESCOC(=O)CCCCC(=O)C1=CCCC12OCCO2
InChIInChI=1S/C14H20O5/c1-17-13(16)7-3-2-6-12(15)11-5-4-8-14(11)18-9-10-19-14/h5H,2-4,6-10H2,1H3
InChIKeyRNFKJPSMFMHVJF-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate with MolForge

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Related Compounds

Methyl 9-hexyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134134102
Methyl 9-[3-(7-methoxycarbonyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-en-9-yl)propyl]-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134136096
Methyl 9-methyl-8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 134155166
Gnuovzollxekjz-uhfffaoysa-
CID 11403378
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
CID 13296490
2-[2-[(E)-5-ethoxy-4-methyl-5-oxopent-3-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135010803
2-[2-[(E)-6-ethoxy-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011198
2-[2-[(E)-6-[(2-methylpropan-2-yl)oxy]-6-oxohex-4-enyl]-1,3-dioxolan-2-yl]acetic acid
CID 135011200
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
Methyl 8-oxo-1,4-dioxaspiro[4.5]dec-6-ene-7-carboxylate
CID 11287305
methyl 7-[(3R)-3-acetyloxy-5-oxocyclopenten-1-yl]heptanoate
CID 10588960

Frequently Asked Questions

What is the IUPAC name of methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate?
The IUPAC name of methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate (CID 12051009) is methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate.
What is the SMILES notation for methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate?
The canonical SMILES for methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate is COC(=O)CCCCC(=O)C1=CCCC12OCCO2.
What is the InChIKey of methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate?
The InChIKey is RNFKJPSMFMHVJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O5/c1-17-13(16)7-3-2-6-12(15)11-5-4-8-14(11)18-9-10-19-14/h5H,2-4,6-10H2,1H3.
What are the key properties of methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate?
methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate has a molecular weight of 268.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(1,4-dioxaspiro[4.4]non-8-en-9-yl)-6-oxohexanoate is sourced from PubChem (CID 12051009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).