methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate

C13H18O4 — CID 101274394

IUPACmethyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
SMILESC=CCCC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1
InChIInChI=1S/C13H18O4/c1-3-4-5-11(15)12(13(16)17-2)9-6-7-10(14)8-9/h3,9,12H,1,4-8H2,2H3/t9-,12?/m0/s1
InChIKeyPPBJXDQNCGEYFW-QHGLUPRGSA-N
MW238.28 g/mol
LogP1.68
Rot. Bonds6

About methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate

methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate (PubChem CID 101274394) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
PubChem CID101274394
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate
SMILESC=CCCC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1
InChIInChI=1S/C13H18O4/c1-3-4-5-11(15)12(13(16)17-2)9-6-7-10(14)8-9/h3,9,12H,1,4-8H2,2H3/t9-,12?/m0/s1
InChIKeyPPBJXDQNCGEYFW-QHGLUPRGSA-N
XLogP1.68
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-O-ethyl 3-O-prop-2-enyl 2-(3-oxocyclopentyl)propanedioate
CID 102482179
methyl (2S)-2-hydroxy-2-[(1R)-3-oxocyclopentyl]acetate
CID 11629667
dimethyl 2-(3-oxocyclododecyl)propanedioate
CID 10591215
1-cyclopropyl-1-methoxyhex-5-en-2-one
CID 116708905
methyl 2-but-3-enyl-3-oxohept-6-enoate
CID 11424355
methyl 2-(4-oxocyclohexyl)propanoate
CID 76688325
dimethyl 2-[(1R,2S)-2-ethenylcyclopentyl]propanedioate
CID 14562870
3-but-3-enylcyclopentan-1-one
CID 13045271
4-but-3-enyl-3-methylcyclohexan-1-one
CID 12571440
1-O-methyl 2-O-prop-2-enyl 3,6-dioxocyclohexane-1,2-dicarboxylate
CID 67700062
3-(1-hydroxyethyl)cyclopentan-1-one
CID 76687141
3-(1-methylsulfanylprop-2-enyl)cyclopentan-1-one
CID 12715926

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate?
The IUPAC name of methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate (CID 101274394) is methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate.
What is the SMILES notation for methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate?
The canonical SMILES for methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate is C=CCCC(=O)C(C(=O)OC)[C@H]1CCC(=O)C1.
What is the InChIKey of methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate?
The InChIKey is PPBJXDQNCGEYFW-QHGLUPRGSA-N. The full InChI is InChI=1S/C13H18O4/c1-3-4-5-11(15)12(13(16)17-2)9-6-7-10(14)8-9/h3,9,12H,1,4-8H2,2H3/t9-,12?/m0/s1.
What are the key properties of methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate?
methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate has a molecular weight of 238.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-[(1S)-3-oxocyclopentyl]hept-6-enoate is sourced from PubChem (CID 101274394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).