4,6-dioxoheptyl 2-methylprop-2-enoate

C11H16O4 — CID 87625419

IUPAC4,6-dioxoheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)CC(C)=O
InChIInChI=1S/C11H16O4/c1-8(2)11(14)15-6-4-5-10(13)7-9(3)12/h1,4-7H2,2-3H3
InChIKeyLLKPLFUMVURQDM-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.43
Rot. Bonds7

About 4,6-dioxoheptyl 2-methylprop-2-enoate

4,6-dioxoheptyl 2-methylprop-2-enoate (PubChem CID 87625419) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 4,6-dioxoheptyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name4,6-dioxoheptyl 2-methylprop-2-enoate
PubChem CID87625419
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name4,6-dioxoheptyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCC(=O)CC(C)=O
InChIInChI=1S/C11H16O4/c1-8(2)11(14)15-6-4-5-10(13)7-9(3)12/h1,4-7H2,2-3H3
InChIKeyLLKPLFUMVURQDM-UHFFFAOYSA-N
XLogP1.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dioxoheptyl 2-methylprop-2-enoate?
The IUPAC name of 4,6-dioxoheptyl 2-methylprop-2-enoate (CID 87625419) is 4,6-dioxoheptyl 2-methylprop-2-enoate.
What is the SMILES notation for 4,6-dioxoheptyl 2-methylprop-2-enoate?
The canonical SMILES for 4,6-dioxoheptyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCC(=O)CC(C)=O.
What is the InChIKey of 4,6-dioxoheptyl 2-methylprop-2-enoate?
The InChIKey is LLKPLFUMVURQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-8(2)11(14)15-6-4-5-10(13)7-9(3)12/h1,4-7H2,2-3H3.
What are the key properties of 4,6-dioxoheptyl 2-methylprop-2-enoate?
4,6-dioxoheptyl 2-methylprop-2-enoate has a molecular weight of 212.24 g/mol, XLogP of 1.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dioxoheptyl 2-methylprop-2-enoate is sourced from PubChem (CID 87625419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).