methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate

C15H24O3 — CID 86227242

IUPACmethyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
SMILESCCCCCCC=C1C(=O)CCC1CC(=O)OC
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-8-13-12(9-10-14(13)16)11-15(17)18-2/h8,12H,3-7,9-11H2,1-2H3
InChIKeyKPXUUFSXZKJQPC-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.43
Rot. Bonds7

About methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate

methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate (PubChem CID 86227242) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
PubChem CID86227242
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Namemethyl 2-(2-heptylidene-3-oxocyclopentyl)acetate
SMILESCCCCCCC=C1C(=O)CCC1CC(=O)OC
InChIInChI=1S/C15H24O3/c1-3-4-5-6-7-8-13-12(9-10-14(13)16)11-15(17)18-2/h8,12H,3-7,9-11H2,1-2H3
InChIKeyKPXUUFSXZKJQPC-UHFFFAOYSA-N
XLogP3.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate?
The IUPAC name of methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate (CID 86227242) is methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate.
What is the SMILES notation for methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate?
The canonical SMILES for methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate is CCCCCCC=C1C(=O)CCC1CC(=O)OC.
What is the InChIKey of methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate?
The InChIKey is KPXUUFSXZKJQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-4-5-6-7-8-13-12(9-10-14(13)16)11-15(17)18-2/h8,12H,3-7,9-11H2,1-2H3.
What are the key properties of methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate?
methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate has a molecular weight of 252.35 g/mol, XLogP of 3.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-heptylidene-3-oxocyclopentyl)acetate is sourced from PubChem (CID 86227242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).