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

C14H22O3 — CID 129283523

IUPACethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate
SMILESC=CCC(CC1CCC1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-6-12(9-11-7-5-8-11)13(15)10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyAUOGMVAJCLEHJE-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.89
Rot. Bonds8

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

ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate (PubChem CID 129283523) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate.

Molecular Properties

Compound Nameethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate
PubChem CID129283523
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Nameethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate
SMILESC=CCC(CC1CCC1)C(=O)CC(=O)OCC
InChIInChI=1S/C14H22O3/c1-3-6-12(9-11-7-5-8-11)13(15)10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3
InChIKeyAUOGMVAJCLEHJE-UHFFFAOYSA-N
XLogP2.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.89
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-(cyclobutylmethyl)-3-oxohept-6-enoate?
The IUPAC name of ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate (CID 129283523) is ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate.
What is the SMILES notation for ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate?
The canonical SMILES for ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate is C=CCC(CC1CCC1)C(=O)CC(=O)OCC.
What is the InChIKey of ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate?
The InChIKey is AUOGMVAJCLEHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-3-6-12(9-11-7-5-8-11)13(15)10-14(16)17-4-2/h3,11-12H,1,4-10H2,2H3.
What are the key properties of ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate?
ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate has a molecular weight of 238.33 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(cyclobutylmethyl)-3-oxohept-6-enoate is sourced from PubChem (CID 129283523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).