ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate

C10H16O4 — CID 10774397

IUPACethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
SMILESCCO/C=C(\C(=O)CC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-9(11)8(7-13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyQXPMTJPDLMLQDR-BQYQJAHWSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds6

About ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate

ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate (PubChem CID 10774397) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
PubChem CID10774397
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Nameethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
SMILESCCO/C=C(\C(=O)CC)C(=O)OCC
InChIInChI=1S/C10H16O4/c1-4-9(11)8(7-13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3/b8-7+
InChIKeyQXPMTJPDLMLQDR-BQYQJAHWSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2Z)-2-ethylidene-3-oxopentanoate
CID 58198751
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
2-(ethoxymethylidene)-3-oxopentanoic acid
CID 87879356
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
ethyl 3-ethoxy-2-(propanoylcarbamoyl)prop-2-enoate
CID 3399368
ethyl (2E)-2-(ethoxymethylidene)butanoate
CID 88955284
ethyl 4-bromo-2-(ethoxymethylidene)-4,4-difluoro-3-oxobutanoate
CID 154747063
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
ethyl (Z)-3-ethoxy-2-(2,4,5-trifluoro-3,6-dimethylbenzoyl)prop-2-enoate
CID 15075820
ethyl (E)-2-benzoyl-3-ethoxyprop-2-enoate
CID 3034576
dibutyl 2-(ethoxymethylidene)propanedioate
CID 13422486

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate?
The IUPAC name of ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate (CID 10774397) is ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate.
What is the SMILES notation for ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate?
The canonical SMILES for ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate is CCO/C=C(\C(=O)CC)C(=O)OCC.
What is the InChIKey of ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate?
The InChIKey is QXPMTJPDLMLQDR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H16O4/c1-4-9(11)8(7-13-5-2)10(12)14-6-3/h7H,4-6H2,1-3H3/b8-7+.
What are the key properties of ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate?
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate is sourced from PubChem (CID 10774397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).