2-(1-ethoxy-2-ethylbutylidene)propanedioic acid

C11H18O5 — CID 87234205

IUPAC2-(1-ethoxy-2-ethylbutylidene)propanedioic acid
SMILESCCOC(=C(C(=O)O)C(=O)O)C(CC)CC
InChIInChI=1S/C11H18O5/c1-4-7(5-2)9(16-6-3)8(10(12)13)11(14)15/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyGGMJVRGKTRYTTN-UHFFFAOYSA-N
MW230.26 g/mol
LogP1.88
Rot. Bonds7

About 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid

2-(1-ethoxy-2-ethylbutylidene)propanedioic acid (PubChem CID 87234205) has the molecular formula C11H18O5 and a molecular weight of 230.26 g/mol. Its IUPAC name is 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid.

Molecular Properties

Compound Name2-(1-ethoxy-2-ethylbutylidene)propanedioic acid
PubChem CID87234205
Molecular FormulaC11H18O5
Molecular Weight230.26 g/mol
Exact Mass230.12
IUPAC Name2-(1-ethoxy-2-ethylbutylidene)propanedioic acid
SMILESCCOC(=C(C(=O)O)C(=O)O)C(CC)CC
InChIInChI=1S/C11H18O5/c1-4-7(5-2)9(16-6-3)8(10(12)13)11(14)15/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15)
InChIKeyGGMJVRGKTRYTTN-UHFFFAOYSA-N
XLogP1.88
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.26
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-ethylbutanoate;λ2-stannane
CID 175348208
sodium;ethyl 2-ethylbutanoate;hydride
CID 174848178
CID 131876272
CID 131876272
carbonic acid;ethyl 2-ethylhexanoate
CID 175024500
acetic acid;ethyl acetate;propan-2-ol
CID 23298224
(1-ethoxy-1-oxopropan-2-yl) 2-ethylbutanoate
CID 88565350
(ethoxycarbonylamino) 2-ethylbutanoate
CID 174978279
ethyl 2-(methylaminomethyl)butanoate
CID 23272258
diethyl 2-methylpropanedioate;zirconium
CID 174876844
ethyl acetate;bis(propan-2-ol)
CID 87186921
triethyl butane-1,1,2-tricarboxylate
CID 21331229
diethyl 2-ethyl-3-methylbutanedioate
CID 19419903

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid?
The IUPAC name of 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid (CID 87234205) is 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid.
What is the SMILES notation for 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid?
The canonical SMILES for 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid is CCOC(=C(C(=O)O)C(=O)O)C(CC)CC.
What is the InChIKey of 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid?
The InChIKey is GGMJVRGKTRYTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O5/c1-4-7(5-2)9(16-6-3)8(10(12)13)11(14)15/h7H,4-6H2,1-3H3,(H,12,13)(H,14,15).
What are the key properties of 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid?
2-(1-ethoxy-2-ethylbutylidene)propanedioic acid has a molecular weight of 230.26 g/mol, XLogP of 1.88, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethoxy-2-ethylbutylidene)propanedioic acid is sourced from PubChem (CID 87234205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).