dimethyl 2-(3-methylbut-2-enylidene)propanedioate

C10H14O4 — CID 12500707

IUPACdimethyl 2-(3-methylbut-2-enylidene)propanedioate
SMILESCOC(=O)C(=CC=C(C)C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h5-6H,1-4H3
InChIKeyNOABSAUEOGTZEW-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.23
Rot. Bonds3

About dimethyl 2-(3-methylbut-2-enylidene)propanedioate

dimethyl 2-(3-methylbut-2-enylidene)propanedioate (PubChem CID 12500707) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is dimethyl 2-(3-methylbut-2-enylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-methylbut-2-enylidene)propanedioate
PubChem CID12500707
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Namedimethyl 2-(3-methylbut-2-enylidene)propanedioate
SMILESCOC(=O)C(=CC=C(C)C)C(=O)OC
InChIInChI=1S/C10H14O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h5-6H,1-4H3
InChIKeyNOABSAUEOGTZEW-UHFFFAOYSA-N
XLogP1.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

Diethyl ethylidenemalonate
CID 73831
Methyl 2-oxo-2H-pyran-3-carboxylate
CID 117704
1,3-Dimethyl 2-(propan-2-ylidene)propanedioate
CID 5162084
Triethyl 1,1,2-ethylenetricarboxylate
CID 3298363
Dimethyl ethylidenemalonate
CID 581096
Tricarbomethoxyethylene
CID 598618
2-(3-Methoxyallylidene)malonic acid dimethyl ester
CID 5374172
e-Diethyl (2-butenylidene)malonate
CID 6052551
methyl (2E)-2,5-dimethylhexa-2,4-dienoate
CID 12700317
Diethyl (2-ethoxy-prop-2-enylidene)malonate
CID 15367017
Ethyl 2-oxo-2,5-dihydrofuran-3-carboxylate
CID 11355611
Dimethyl 2-prop-2-enylidenepropanedioate
CID 11600742

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-methylbut-2-enylidene)propanedioate?
The IUPAC name of dimethyl 2-(3-methylbut-2-enylidene)propanedioate (CID 12500707) is dimethyl 2-(3-methylbut-2-enylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(3-methylbut-2-enylidene)propanedioate?
The canonical SMILES for dimethyl 2-(3-methylbut-2-enylidene)propanedioate is COC(=O)C(=CC=C(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(3-methylbut-2-enylidene)propanedioate?
The InChIKey is NOABSAUEOGTZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-7(2)5-6-8(9(11)13-3)10(12)14-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2-(3-methylbut-2-enylidene)propanedioate?
dimethyl 2-(3-methylbut-2-enylidene)propanedioate has a molecular weight of 198.22 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-methylbut-2-enylidene)propanedioate is sourced from PubChem (CID 12500707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).