propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate

C10H16O4 — CID 88811779

IUPACpropan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
SMILESCCO/C=C(/C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O4/c1-5-13-6-9(8(4)11)10(12)14-7(2)3/h6-7H,5H2,1-4H3/b9-6-
InChIKeyOFVUUKOKANRKQK-TWGQIWQCSA-N
MW200.23 g/mol
LogP1.45
Rot. Bonds5

About propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate

propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate (PubChem CID 88811779) has the molecular formula C10H16O4 and a molecular weight of 200.23 g/mol. Its IUPAC name is propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate.

Molecular Properties

Compound Namepropan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
PubChem CID88811779
Molecular FormulaC10H16O4
Molecular Weight200.23 g/mol
Exact Mass200.10
IUPAC Namepropan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate
SMILESCCO/C=C(/C(C)=O)C(=O)OC(C)C
InChIInChI=1S/C10H16O4/c1-5-13-6-9(8(4)11)10(12)14-7(2)3/h6-7H,5H2,1-4H3/b9-6-
InChIKeyOFVUUKOKANRKQK-TWGQIWQCSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
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

methyl 2-(ethoxymethylidene)-3-oxobutanoate
CID 54517351
butan-2-yl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate
CID 151787281
ethyl 2-(butoxymethylidene)-3-oxobutanoate
CID 71429406
ethyl N-[2-(ethoxymethylidene)-3-oxobutanoyl]carbamate
CID 5243970
ethyl 2-(ethoxymethylidene)-3-methylbut-3-enoate
CID 165050811
propan-2-yl 2-(methoxymethylidene)-3-oxopentanoate
CID 54412808
triethyl 4-ethoxybuta-1,3-diene-1,2,3-tricarboxylate
CID 71332704
3-(ethoxymethylidene)-2,4-dimethylpenta-1,4-diene
CID 90777101
diethyl 2-(aminomethylidene)propanedioate;diethyl 2-(ethoxymethylidene)propanedioate
CID 158311966
ethyl (2E)-2-(ethoxymethylidene)-3-oxopentanoate
CID 10774397
5-(ethoxymethylidene)nonane-4,6-dione
CID 166927824
propane;propan-2-yl acetate
CID 23325886

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate?
The IUPAC name of propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate (CID 88811779) is propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate.
What is the SMILES notation for propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate?
The canonical SMILES for propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate is CCO/C=C(/C(C)=O)C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate?
The InChIKey is OFVUUKOKANRKQK-TWGQIWQCSA-N. The full InChI is InChI=1S/C10H16O4/c1-5-13-6-9(8(4)11)10(12)14-7(2)3/h6-7H,5H2,1-4H3/b9-6-.
What are the key properties of propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate?
propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate has a molecular weight of 200.23 g/mol, XLogP of 1.45, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2Z)-2-(ethoxymethylidene)-3-oxobutanoate is sourced from PubChem (CID 88811779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).