dimethyl 2-(prop-2-enoxymethylidene)propanedioate

C9H12O5 — CID 11321577

IUPACdimethyl 2-(prop-2-enoxymethylidene)propanedioate
SMILESC=CCOC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-4-5-14-6-7(8(10)12-2)9(11)13-3/h4,6H,1,5H2,2-3H3
InChIKeyKINMTFOTTJHIDX-UHFFFAOYSA-N
MW200.19 g/mol
LogP0.42
Rot. Bonds5

About dimethyl 2-(prop-2-enoxymethylidene)propanedioate

dimethyl 2-(prop-2-enoxymethylidene)propanedioate (PubChem CID 11321577) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is dimethyl 2-(prop-2-enoxymethylidene)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(prop-2-enoxymethylidene)propanedioate
PubChem CID11321577
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Namedimethyl 2-(prop-2-enoxymethylidene)propanedioate
SMILESC=CCOC=C(C(=O)OC)C(=O)OC
InChIInChI=1S/C9H12O5/c1-4-5-14-6-7(8(10)12-2)9(11)13-3/h4,6H,1,5H2,2-3H3
InChIKeyKINMTFOTTJHIDX-UHFFFAOYSA-N
XLogP0.42
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(prop-2-enoxymethylidene)propanedioate?
The IUPAC name of dimethyl 2-(prop-2-enoxymethylidene)propanedioate (CID 11321577) is dimethyl 2-(prop-2-enoxymethylidene)propanedioate.
What is the SMILES notation for dimethyl 2-(prop-2-enoxymethylidene)propanedioate?
The canonical SMILES for dimethyl 2-(prop-2-enoxymethylidene)propanedioate is C=CCOC=C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(prop-2-enoxymethylidene)propanedioate?
The InChIKey is KINMTFOTTJHIDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O5/c1-4-5-14-6-7(8(10)12-2)9(11)13-3/h4,6H,1,5H2,2-3H3.
What are the key properties of dimethyl 2-(prop-2-enoxymethylidene)propanedioate?
dimethyl 2-(prop-2-enoxymethylidene)propanedioate has a molecular weight of 200.19 g/mol, XLogP of 0.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(prop-2-enoxymethylidene)propanedioate is sourced from PubChem (CID 11321577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).