diethyl 3-ethyl-2-prop-2-enylidenepentanedioate

C14H22O4 — CID 151155273

IUPACdiethyl 3-ethyl-2-prop-2-enylidenepentanedioate
SMILESC=CC=C(C(=O)OCC)C(CC)CC(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-12(14(16)18-8-4)11(6-2)10-13(15)17-7-3/h5,9,11H,1,6-8,10H2,2-4H3
InChIKeyMZCBOEKNIRCRDW-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.64
Rot. Bonds8

About diethyl 3-ethyl-2-prop-2-enylidenepentanedioate

diethyl 3-ethyl-2-prop-2-enylidenepentanedioate (PubChem CID 151155273) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is diethyl 3-ethyl-2-prop-2-enylidenepentanedioate.

Molecular Properties

Compound Namediethyl 3-ethyl-2-prop-2-enylidenepentanedioate
PubChem CID151155273
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namediethyl 3-ethyl-2-prop-2-enylidenepentanedioate
SMILESC=CC=C(C(=O)OCC)C(CC)CC(=O)OCC
InChIInChI=1S/C14H22O4/c1-5-9-12(14(16)18-8-4)11(6-2)10-13(15)17-7-3/h5,9,11H,1,6-8,10H2,2-4H3
InChIKeyMZCBOEKNIRCRDW-UHFFFAOYSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 6397984
Gelastatin B
CID 10444686
3-[5-methylidene-2-oxo-6-[(1E)-penta-1,3-dienyl]pyran-3-yl]propanoic acid
CID 70691304
Vibralactone L
CID 131849277
Gelastatin A
CID 10198812
3-(5-Hexa-2,4-dienylidene-2-oxopyran-3-yl)propanoic acid
CID 91546105
methyl 3-[5-methylidene-2-oxo-6-[(1E,3E)-penta-1,3-dienyl]pyran-3-yl]propanoate
CID 25187963
methyl 3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propanoate
CID 91933889
Vibralactone S
CID 132566490
3-[4-[(E)-but-1-enyl]-2,5-dioxofuran-3-yl]propyl acetate
CID 171354118
Paralactonic acid A
CID 146683305
Paralactonic acid C
CID 146683307

Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The IUPAC name of diethyl 3-ethyl-2-prop-2-enylidenepentanedioate (CID 151155273) is diethyl 3-ethyl-2-prop-2-enylidenepentanedioate.
What is the SMILES notation for diethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The canonical SMILES for diethyl 3-ethyl-2-prop-2-enylidenepentanedioate is C=CC=C(C(=O)OCC)C(CC)CC(=O)OCC.
What is the InChIKey of diethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
The InChIKey is MZCBOEKNIRCRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-5-9-12(14(16)18-8-4)11(6-2)10-13(15)17-7-3/h5,9,11H,1,6-8,10H2,2-4H3.
What are the key properties of diethyl 3-ethyl-2-prop-2-enylidenepentanedioate?
diethyl 3-ethyl-2-prop-2-enylidenepentanedioate has a molecular weight of 254.33 g/mol, XLogP of 2.64, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethyl-2-prop-2-enylidenepentanedioate is sourced from PubChem (CID 151155273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).