[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate

C14H14O4 — CID 123299269

IUPAC[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate
SMILESC=C(C(C)=O)C(OC(C)=O)c1cccc(=O)cc1
InChIInChI=1S/C14H14O4/c1-9(10(2)15)14(18-11(3)16)12-5-4-6-13(17)8-7-12/h4-8,14H,1H2,2-3H3
InChIKeyQIVJLNZKSKOJQQ-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.80
Rot. Bonds4

About [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate

[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate (PubChem CID 123299269) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate.

Molecular Properties

Compound Name[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate
PubChem CID123299269
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Name[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate
SMILESC=C(C(C)=O)C(OC(C)=O)c1cccc(=O)cc1
InChIInChI=1S/C14H14O4/c1-9(10(2)15)14(18-11(3)16)12-5-4-6-13(17)8-7-12/h4-8,14H,1H2,2-3H3
InChIKeyQIVJLNZKSKOJQQ-UHFFFAOYSA-N
XLogP1.80
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.80
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 [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate?
The IUPAC name of [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate (CID 123299269) is [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate.
What is the SMILES notation for [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate?
The canonical SMILES for [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate is C=C(C(C)=O)C(OC(C)=O)c1cccc(=O)cc1.
What is the InChIKey of [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate?
The InChIKey is QIVJLNZKSKOJQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-9(10(2)15)14(18-11(3)16)12-5-4-6-13(17)8-7-12/h4-8,14H,1H2,2-3H3.
What are the key properties of [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate?
[2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate has a molecular weight of 246.26 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methylidene-3-oxo-1-(5-oxocyclohepta-1,3,6-trien-1-yl)butyl] acetate is sourced from PubChem (CID 123299269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).