methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate

C12H18O4 — CID 13296490

IUPACmethyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
SMILESCOC(=O)/C1=C/CCCCC2(C1)OCCO2
InChIInChI=1S/C12H18O4/c1-14-11(13)10-5-3-2-4-6-12(9-10)15-7-8-16-12/h5H,2-4,6-9H2,1H3/b10-5+
InChIKeyKIPKOACKKFZDKN-BJMVGYQFSA-N
MW226.27 g/mol
LogP1.79
Rot. Bonds1

About methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate

methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate (PubChem CID 13296490) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
PubChem CID13296490
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namemethyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate
SMILESCOC(=O)/C1=C/CCCCC2(C1)OCCO2
InChIInChI=1S/C12H18O4/c1-14-11(13)10-5-3-2-4-6-12(9-10)15-7-8-16-12/h5H,2-4,6-9H2,1H3/b10-5+
InChIKeyKIPKOACKKFZDKN-BJMVGYQFSA-N
XLogP1.79
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-[(2R)-14-[(4R,5R)-5-[(Z)-hexadec-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-hydroxy-8-oxotetradecyl]-2-methyl-2H-furan-5-one
CID 10372038
Methyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12563052
Ethyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 86703721
3,4-(Isopropylidenedioxy) Shikimic Acid Methyl Ester Acetate
CID 9993264
Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Ethyl 1,4-dioxaspiro[4.5]dec-6-ene-6-carboxylate
CID 11790518
ethyl (3aS,7R,7aR)-7-acetyloxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 101585411
methyl (3aR,6S,7aS)-6-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carboxylate
CID 135044568
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
4-[[(4S,5R)-2,2-dimethyl-5-prop-1-en-2-yl-1,3-dioxolan-4-yl]methyl]-2H-furan-5-one
CID 641742
[(4R,5R)-2,2-dimethyl-5-(5-oxo-2H-furan-3-yl)-1,3-dioxolan-4-yl]methyl octanoate
CID 10688516
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate?
The IUPAC name of methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate (CID 13296490) is methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate.
What is the SMILES notation for methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate?
The canonical SMILES for methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate is COC(=O)/C1=C/CCCCC2(C1)OCCO2.
What is the InChIKey of methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate?
The InChIKey is KIPKOACKKFZDKN-BJMVGYQFSA-N. The full InChI is InChI=1S/C12H18O4/c1-14-11(13)10-5-3-2-4-6-12(9-10)15-7-8-16-12/h5H,2-4,6-9H2,1H3/b10-5+.
What are the key properties of methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate?
methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.79, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-1,4-dioxaspiro[4.7]dodec-7-ene-7-carboxylate is sourced from PubChem (CID 13296490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).