ethyl 2-(ethoxymethylidene)-4-methylpentanoate

C11H20O3 — CID 154330552

IUPACethyl 2-(ethoxymethylidene)-4-methylpentanoate
SMILESCCOC=C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-13-8-10(7-9(3)4)11(12)14-6-2/h8-9H,5-7H2,1-4H3
InChIKeyGUTFDKPRWAPMEL-UHFFFAOYSA-N
MW200.28 g/mol
LogP2.52
Rot. Bonds6

About ethyl 2-(ethoxymethylidene)-4-methylpentanoate

ethyl 2-(ethoxymethylidene)-4-methylpentanoate (PubChem CID 154330552) has the molecular formula C11H20O3 and a molecular weight of 200.28 g/mol. Its IUPAC name is ethyl 2-(ethoxymethylidene)-4-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-(ethoxymethylidene)-4-methylpentanoate
PubChem CID154330552
Molecular FormulaC11H20O3
Molecular Weight200.28 g/mol
Exact Mass200.14
IUPAC Nameethyl 2-(ethoxymethylidene)-4-methylpentanoate
SMILESCCOC=C(CC(C)C)C(=O)OCC
InChIInChI=1S/C11H20O3/c1-5-13-8-10(7-9(3)4)11(12)14-6-2/h8-9H,5-7H2,1-4H3
InChIKeyGUTFDKPRWAPMEL-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.28
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-(aminomethyl)-3-ethoxyprop-2-enoate
CID 142510711
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl 2-(ethoxymethylidene)-4-oxobutanoate
CID 174567833
diethyl 2-(ethoxymethylidene)pentanedioate
CID 141443037
ethyl (E)-2-methyl-3-(2-methylpropoxy)prop-2-enoate
CID 153430214
ethyl (Z)-2-hydroxy-6-methyl-4-oxohept-2-enoate
CID 11053233
4-(ethoxymethylidene)-2-methylheptan-3-one
CID 90706557
diethyl 2-(2-methylpropyl)-3-pentylbut-2-enedioate
CID 123724979
triethyl pent-3-ene-1,1,3-tricarboxylate
CID 71335768
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
diethyl 2-(3-methylbutylidene)butanedioate
CID 87709740

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(ethoxymethylidene)-4-methylpentanoate?
The IUPAC name of ethyl 2-(ethoxymethylidene)-4-methylpentanoate (CID 154330552) is ethyl 2-(ethoxymethylidene)-4-methylpentanoate.
What is the SMILES notation for ethyl 2-(ethoxymethylidene)-4-methylpentanoate?
The canonical SMILES for ethyl 2-(ethoxymethylidene)-4-methylpentanoate is CCOC=C(CC(C)C)C(=O)OCC.
What is the InChIKey of ethyl 2-(ethoxymethylidene)-4-methylpentanoate?
The InChIKey is GUTFDKPRWAPMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3/c1-5-13-8-10(7-9(3)4)11(12)14-6-2/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 2-(ethoxymethylidene)-4-methylpentanoate?
ethyl 2-(ethoxymethylidene)-4-methylpentanoate has a molecular weight of 200.28 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(ethoxymethylidene)-4-methylpentanoate is sourced from PubChem (CID 154330552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).