(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate

C15H21O6- — CID 135047803

IUPAC(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\[O-])OC
InChIInChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/p-1/b13-12+
InChIKeyJACHJRITTHRMFF-OUKQBFOZSA-M
MW297.33 g/mol
LogP1.01
Rot. Bonds4

About (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate

(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate (PubChem CID 135047803) has the molecular formula C15H21O6- and a molecular weight of 297.33 g/mol. Its IUPAC name is (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate.

Molecular Properties

Compound Name(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate
PubChem CID135047803
Molecular FormulaC15H21O6-
Molecular Weight297.33 g/mol
Exact Mass297.13
IUPAC Name(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate
SMILESCOC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\[O-])OC
InChIInChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/p-1/b13-12+
InChIKeyJACHJRITTHRMFF-OUKQBFOZSA-M
XLogP1.01
TPSA77.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.33
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 7-methyl-1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12523916
Ethyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54678506
Methyl 8-hydroxy-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 54688327
2-Methyl-3-carboethoxy-1,6-dioxaspiro[4,4]non-2-ene
CID 13101433
Ethyl 2-(methoxymethoxy)cyclohexene-1-carboxylate
CID 131851758
Ethyl 2-[5-(1,3-dioxolan-2-yl)pentyl]cyclohexene-1-carboxylate
CID 134942632
Ethyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)propanoate
CID 135043718
1,4-Dioxaspiro[4.5]dec-7-ene-7-carboxylic acid, 8-(2-methoxycarbonylethyl)-, methyl ester
CID 559925
Ethyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 14377556
Methyl 2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)acetate
CID 66935468
Methyl 8-methyl-1,4-dioxaspiro[4.5]dec-7-ene-7-carboxylate
CID 70907417
[(2R)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methyl-5-oxo-2H-furan-3-yl] hexadecanoate
CID 118358923

Frequently Asked Questions

What is the IUPAC name of (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate?
The IUPAC name of (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) is (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate.
What is the SMILES notation for (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate?
The canonical SMILES for (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate is COC(=O)/C(CC1=C(C)CC2(CC1)OCCO2)=C(\[O-])OC.
What is the InChIKey of (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate?
The InChIKey is JACHJRITTHRMFF-OUKQBFOZSA-M. The full InChI is InChI=1S/C15H22O6/c1-10-9-15(20-6-7-21-15)5-4-11(10)8-12(13(16)18-2)14(17)19-3/h16H,4-9H2,1-3H3/p-1/b13-12+.
What are the key properties of (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate?
(E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate has a molecular weight of 297.33 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,3-dimethoxy-2-[(7-methyl-1,4-dioxaspiro[4.5]dec-7-en-8-yl)methyl]-3-oxoprop-1-en-1-olate is sourced from PubChem (CID 135047803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).