methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate

C12H18O5 — CID 11053818

IUPACmethyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/CC1(C)OCCO1)CC(C)=O
InChIInChI=1S/C12H18O5/c1-9(13)8-10(11(14)15-3)4-5-12(2)16-6-7-17-12/h4H,5-8H2,1-3H3/b10-4+
InChIKeyZVQBGLHDLDAJNX-ONNFQVAWSA-N
MW242.27 g/mol
LogP1.22
Rot. Bonds5

About methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate

methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate (PubChem CID 11053818) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate
PubChem CID11053818
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namemethyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate
SMILESCOC(=O)/C(=C/CC1(C)OCCO1)CC(C)=O
InChIInChI=1S/C12H18O5/c1-9(13)8-10(11(14)15-3)4-5-12(2)16-6-7-17-12/h4H,5-8H2,1-3H3/b10-4+
InChIKeyZVQBGLHDLDAJNX-ONNFQVAWSA-N
XLogP1.22
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(3E,5S)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)tetrahydrofuran-2-one
CID 44179793
(3Z,5R)-3-[(E)-4-methyl-8-oxonon-4-enylidene]-5-(2-methylprop-1-enyl)oxolan-2-one
CID 163046820
methyl (E)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-oxohept-5-enoate
CID 11658918
ethyl (E)-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)but-2-enoate
CID 121006347
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-3-methylbutanedioate
CID 134859635
dimethyl (2E)-2-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]butanedioate
CID 134859692
(3E)-5-(2-methylprop-1-enyl)-3-(4-oxopentylidene)oxolan-2-one
CID 139255406
(3E,5R)-5-methyl-3-pentylideneoxolan-2-one
CID 164676301
methyl (2Z)-2-(5-methyl-2-oxooxolan-3-ylidene)acetate
CID 10654703
ethyl (5E)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylidene]-6-oxoheptanoate
CID 10850616
methyl (E)-3-(5,8-dioxaspiro[3.4]octan-3-yl)-2-methylprop-2-enoate
CID 14686723
ethyl (E)-3-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]but-2-enoate
CID 121003693

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate?
The IUPAC name of methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate (CID 11053818) is methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate.
What is the SMILES notation for methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate?
The canonical SMILES for methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate is COC(=O)/C(=C/CC1(C)OCCO1)CC(C)=O.
What is the InChIKey of methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate?
The InChIKey is ZVQBGLHDLDAJNX-ONNFQVAWSA-N. The full InChI is InChI=1S/C12H18O5/c1-9(13)8-10(11(14)15-3)4-5-12(2)16-6-7-17-12/h4H,5-8H2,1-3H3/b10-4+.
What are the key properties of methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate?
methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate has a molecular weight of 242.27 g/mol, XLogP of 1.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[2-(2-methyl-1,3-dioxolan-2-yl)ethylidene]-4-oxopentanoate is sourced from PubChem (CID 11053818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).