dimethyl 2-(2-methylpropylidene)propanedioate

C9H14O4 — CID 578969

IUPACdimethyl 2-(2-methylpropylidene)propanedioate
SMILESCOC(=O)C(=CC(C)C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h5-6H,1-4H3
InChIKeyFMBOQULYOCJTME-UHFFFAOYSA-N
MW186.21 g/mol
LogP0.91
Rot. Bonds3

About dimethyl 2-(2-methylpropylidene)propanedioate

dimethyl 2-(2-methylpropylidene)propanedioate (PubChem CID 578969) has the molecular formula C9H14O4 and a molecular weight of 186.21 g/mol. Its IUPAC name is dimethyl 2-(2-methylpropylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methylpropylidene)propanedioate
PubChem CID578969
Molecular FormulaC9H14O4
Molecular Weight186.21 g/mol
Exact Mass186.09
IUPAC Namedimethyl 2-(2-methylpropylidene)propanedioate
SMILESCOC(=O)C(=CC(C)C)C(=O)OC
InChIInChI=1S/C9H14O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h5-6H,1-4H3
InChIKeyFMBOQULYOCJTME-UHFFFAOYSA-N
XLogP0.91
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 50.91
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'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methylpropylidene)propanedioate?
The IUPAC name of dimethyl 2-(2-methylpropylidene)propanedioate (CID 578969) is dimethyl 2-(2-methylpropylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(2-methylpropylidene)propanedioate?
The canonical SMILES for dimethyl 2-(2-methylpropylidene)propanedioate is COC(=O)C(=CC(C)C)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methylpropylidene)propanedioate?
The InChIKey is FMBOQULYOCJTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O4/c1-6(2)5-7(8(10)12-3)9(11)13-4/h5-6H,1-4H3.
What are the key properties of dimethyl 2-(2-methylpropylidene)propanedioate?
dimethyl 2-(2-methylpropylidene)propanedioate has a molecular weight of 186.21 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methylpropylidene)propanedioate is sourced from PubChem (CID 578969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).