dimethyl 2,6-dimethylideneheptanedioate

C11H16O4 — CID 12555043

IUPACdimethyl 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-8(10(12)14-3)6-5-7-9(2)11(13)15-4/h1-2,5-7H2,3-4H3
InChIKeyDPKHBZDGJHJGQX-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.62
Rot. Bonds6

About dimethyl 2,6-dimethylideneheptanedioate

dimethyl 2,6-dimethylideneheptanedioate (PubChem CID 12555043) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is dimethyl 2,6-dimethylideneheptanedioate.

Molecular Properties

Compound Namedimethyl 2,6-dimethylideneheptanedioate
PubChem CID12555043
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Namedimethyl 2,6-dimethylideneheptanedioate
SMILESC=C(CCCC(=C)C(=O)OC)C(=O)OC
InChIInChI=1S/C11H16O4/c1-8(10(12)14-3)6-5-7-9(2)11(13)15-4/h1-2,5-7H2,3-4H3
InChIKeyDPKHBZDGJHJGQX-UHFFFAOYSA-N
XLogP1.62
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethylideneheptanedioate?
The IUPAC name of dimethyl 2,6-dimethylideneheptanedioate (CID 12555043) is dimethyl 2,6-dimethylideneheptanedioate.
What is the SMILES notation for dimethyl 2,6-dimethylideneheptanedioate?
The canonical SMILES for dimethyl 2,6-dimethylideneheptanedioate is C=C(CCCC(=C)C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2,6-dimethylideneheptanedioate?
The InChIKey is DPKHBZDGJHJGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(10(12)14-3)6-5-7-9(2)11(13)15-4/h1-2,5-7H2,3-4H3.
What are the key properties of dimethyl 2,6-dimethylideneheptanedioate?
dimethyl 2,6-dimethylideneheptanedioate has a molecular weight of 212.24 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethylideneheptanedioate is sourced from PubChem (CID 12555043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).