ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate

C15H24O3 — CID 129283606

IUPACethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate
SMILESC=CCC(CC1CCCC1)C(=O)CC(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-7-13(10-12-8-5-6-9-12)14(16)11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3
InChIKeyVGWATUTYLJFMIM-UHFFFAOYSA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds8

About ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate

ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate (PubChem CID 129283606) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate
PubChem CID129283606
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate
SMILESC=CCC(CC1CCCC1)C(=O)CC(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-7-13(10-12-8-5-6-9-12)14(16)11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3
InChIKeyVGWATUTYLJFMIM-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate?
The IUPAC name of ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate (CID 129283606) is ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate?
The canonical SMILES for ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate is C=CCC(CC1CCCC1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate?
The InChIKey is VGWATUTYLJFMIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O3/c1-3-7-13(10-12-8-5-6-9-12)14(16)11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3.
What are the key properties of ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate?
ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclopentylmethyl)-3-oxohept-6-enoate is sourced from PubChem (CID 129283606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).