[(Z)-(2-oxocycloheptylidene)methyl] acetate

C10H14O3 — CID 11355865

IUPAC[(Z)-(2-oxocycloheptylidene)methyl] acetate
SMILESCC(=O)O/C=C1/CCCCCC1=O
InChIInChI=1S/C10H14O3/c1-8(11)13-7-9-5-3-2-4-6-10(9)12/h7H,2-6H2,1H3/b9-7-
InChIKeyLBRGGOQDORNNAB-CLFYSBASSA-N
MW182.22 g/mol
LogP1.97
Rot. Bonds1

About [(Z)-(2-oxocycloheptylidene)methyl] acetate

[(Z)-(2-oxocycloheptylidene)methyl] acetate (PubChem CID 11355865) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is [(Z)-(2-oxocycloheptylidene)methyl] acetate.

Molecular Properties

Compound Name[(Z)-(2-oxocycloheptylidene)methyl] acetate
PubChem CID11355865
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name[(Z)-(2-oxocycloheptylidene)methyl] acetate
SMILESCC(=O)O/C=C1/CCCCCC1=O
InChIInChI=1S/C10H14O3/c1-8(11)13-7-9-5-3-2-4-6-10(9)12/h7H,2-6H2,1H3/b9-7-
InChIKeyLBRGGOQDORNNAB-CLFYSBASSA-N
XLogP1.97
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(2-oxocycloheptylidene)methyl] acetate?
The IUPAC name of [(Z)-(2-oxocycloheptylidene)methyl] acetate (CID 11355865) is [(Z)-(2-oxocycloheptylidene)methyl] acetate.
What is the SMILES notation for [(Z)-(2-oxocycloheptylidene)methyl] acetate?
The canonical SMILES for [(Z)-(2-oxocycloheptylidene)methyl] acetate is CC(=O)O/C=C1/CCCCCC1=O.
What is the InChIKey of [(Z)-(2-oxocycloheptylidene)methyl] acetate?
The InChIKey is LBRGGOQDORNNAB-CLFYSBASSA-N. The full InChI is InChI=1S/C10H14O3/c1-8(11)13-7-9-5-3-2-4-6-10(9)12/h7H,2-6H2,1H3/b9-7-.
What are the key properties of [(Z)-(2-oxocycloheptylidene)methyl] acetate?
[(Z)-(2-oxocycloheptylidene)methyl] acetate has a molecular weight of 182.22 g/mol, XLogP of 1.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(2-oxocycloheptylidene)methyl] acetate is sourced from PubChem (CID 11355865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).