diethyl 2-(3-methylbutylidene)butanedioate

C13H22O4 — CID 87709740

IUPACdiethyl 2-(3-methylbutylidene)butanedioate
SMILESCCOC(=O)CC(=CCC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-12(14)9-11(8-7-10(3)4)13(15)17-6-2/h8,10H,5-7,9H2,1-4H3
InChIKeyVSSIBCLNLAPPRX-UHFFFAOYSA-N
MW242.31 g/mol
LogP2.48
Rot. Bonds7

About diethyl 2-(3-methylbutylidene)butanedioate

diethyl 2-(3-methylbutylidene)butanedioate (PubChem CID 87709740) has the molecular formula C13H22O4 and a molecular weight of 242.31 g/mol. Its IUPAC name is diethyl 2-(3-methylbutylidene)butanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylbutylidene)butanedioate
PubChem CID87709740
Molecular FormulaC13H22O4
Molecular Weight242.31 g/mol
Exact Mass242.15
IUPAC Namediethyl 2-(3-methylbutylidene)butanedioate
SMILESCCOC(=O)CC(=CCC(C)C)C(=O)OCC
InChIInChI=1S/C13H22O4/c1-5-16-12(14)9-11(8-7-10(3)4)13(15)17-6-2/h8,10H,5-7,9H2,1-4H3
InChIKeyVSSIBCLNLAPPRX-UHFFFAOYSA-N
XLogP2.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2Z)-2-ethylidenebutanedioate
CID 6377105
diethyl (2Z)-2-(hydroxymethylidene)butanedioate
CID 6003327
2-ethoxycarbonyl-5-methylhex-2-enoic acid
CID 87776954
carbonic acid;bis(diethyl 2-ethylidenebutanedioate)
CID 175387869
potassium (Z)-4-ethoxy-2-ethoxycarbonyl-4-oxobut-1-en-1-olate
CID 155928082
ethyl (Z)-2-[[ethoxy(2-methylpropyl)phosphoryl]methyl]-5-methylhex-2-enoate
CID 15735564
diethyl (2E)-2-(3-phenylpropylidene)butanedioate
CID 11011721
diethyl 2-[[4-(2-methylpropoxy)phenyl]methylidene]butanedioate
CID 176898205
diethyl (2E)-2-pentylidenepentanedioate
CID 11043359
diethyl propanedioate;titanium
CID 174779178
diethyl propanedioate;ethane
CID 123991095
ethyl 2-oxo-2-(propan-2-ylamino)acetate
CID 5001766

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylbutylidene)butanedioate?
The IUPAC name of diethyl 2-(3-methylbutylidene)butanedioate (CID 87709740) is diethyl 2-(3-methylbutylidene)butanedioate.
What is the SMILES notation for diethyl 2-(3-methylbutylidene)butanedioate?
The canonical SMILES for diethyl 2-(3-methylbutylidene)butanedioate is CCOC(=O)CC(=CCC(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylbutylidene)butanedioate?
The InChIKey is VSSIBCLNLAPPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O4/c1-5-16-12(14)9-11(8-7-10(3)4)13(15)17-6-2/h8,10H,5-7,9H2,1-4H3.
What are the key properties of diethyl 2-(3-methylbutylidene)butanedioate?
diethyl 2-(3-methylbutylidene)butanedioate has a molecular weight of 242.31 g/mol, XLogP of 2.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylbutylidene)butanedioate is sourced from PubChem (CID 87709740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).