dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate

C12H18O5 — CID 15466856

IUPACdimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
SMILESC/C=C(/CC(C)(C(C)=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-9(10(14)16-4)7-12(3,8(2)13)11(15)17-5/h6H,7H2,1-5H3/b9-6-
InChIKeyNKPUUMPVLRVSQE-TWGQIWQCSA-N
MW242.27 g/mol
LogP1.26
Rot. Bonds5

About dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate

dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate (PubChem CID 15466856) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate.

Molecular Properties

Compound Namedimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
PubChem CID15466856
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Namedimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate
SMILESC/C=C(/CC(C)(C(C)=O)C(=O)OC)C(=O)OC
InChIInChI=1S/C12H18O5/c1-6-9(10(14)16-4)7-12(3,8(2)13)11(15)17-5/h6H,7H2,1-5H3/b9-6-
InChIKeyNKPUUMPVLRVSQE-TWGQIWQCSA-N
XLogP1.26
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-acetyl-2-methylbutanedioate
CID 131852792
methyl (2S)-2-ethyl-2-methyl-3-oxobutanoate
CID 131227877
methyl (E)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enoate
CID 11116752
methyl (E)-2-(hydroxymethyl)but-2-enoate
CID 14564319
dimethyl (4Z)-4-ethylidene-2-trimethylsilyl-2-(2-trimethylsilylprop-2-enyl)pentanedioate
CID 15253975
methyl 2-acetyl-2-hydroxy-3-oxobutanoate
CID 59771908
azane;methyl 2-ethylidenepentanoate
CID 175242663
methyl 2-(2-aminoethyl)but-2-enoate
CID 57312138
dimethyl 2-(aminomethyl)-2-methylpropanedioate;hydrochloride
CID 146155521
methyl 4-amino-2-ethylidenepentanoate
CID 174726173
methyl 2-[ethyl(methyl)amino]-2-methyl-3-oxobutanoate
CID 174735355
dimethyl (2E,11E)-2-ethylidene-5,8-bis(ethylperoxymethyl)-4,4,9,9-tetramethyl-11-propylidenedodecanedioate
CID 89122552

Frequently Asked Questions

What is the IUPAC name of dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate?
The IUPAC name of dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate (CID 15466856) is dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate.
What is the SMILES notation for dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate?
The canonical SMILES for dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate is C/C=C(/CC(C)(C(C)=O)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate?
The InChIKey is NKPUUMPVLRVSQE-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H18O5/c1-6-9(10(14)16-4)7-12(3,8(2)13)11(15)17-5/h6H,7H2,1-5H3/b9-6-.
What are the key properties of dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate?
dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate has a molecular weight of 242.27 g/mol, XLogP of 1.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4Z)-2-acetyl-4-ethylidene-2-methylpentanedioate is sourced from PubChem (CID 15466856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).