dimethyl 2-propan-2-ylidenepropanedioate

C8H12O4 — CID 5162084

IUPACdimethyl 2-propan-2-ylidenepropanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3
InChIKeyQJASGQYZCPDCJR-UHFFFAOYSA-N
MW172.18 g/mol
LogP0.67
Rot. Bonds2

About dimethyl 2-propan-2-ylidenepropanedioate

dimethyl 2-propan-2-ylidenepropanedioate (PubChem CID 5162084) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is dimethyl 2-propan-2-ylidenepropanedioate.

Molecular Properties

Compound Namedimethyl 2-propan-2-ylidenepropanedioate
PubChem CID5162084
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Namedimethyl 2-propan-2-ylidenepropanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)C
InChIInChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3
InChIKeyQJASGQYZCPDCJR-UHFFFAOYSA-N
XLogP0.67
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 50.67
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-propan-2-ylidenepropanedioate?
The IUPAC name of dimethyl 2-propan-2-ylidenepropanedioate (CID 5162084) is dimethyl 2-propan-2-ylidenepropanedioate.
What is the SMILES notation for dimethyl 2-propan-2-ylidenepropanedioate?
The canonical SMILES for dimethyl 2-propan-2-ylidenepropanedioate is COC(=O)C(C(=O)OC)=C(C)C.
What is the InChIKey of dimethyl 2-propan-2-ylidenepropanedioate?
The InChIKey is QJASGQYZCPDCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5(2)6(7(9)11-3)8(10)12-4/h1-4H3.
What are the key properties of dimethyl 2-propan-2-ylidenepropanedioate?
dimethyl 2-propan-2-ylidenepropanedioate has a molecular weight of 172.18 g/mol, XLogP of 0.67, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-propan-2-ylidenepropanedioate is sourced from PubChem (CID 5162084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).