methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate

C13H18O4 — CID 23240957

IUPACmethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(=O)CC1=O
InChIInChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8H,2-7,9H2,1H3
InChIKeyPBUHSBIZFFEOFM-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.97
Rot. Bonds7

About methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate

methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate (PubChem CID 23240957) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
PubChem CID23240957
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Namemethyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CC(=O)CC1=O
InChIInChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8H,2-7,9H2,1H3
InChIKeyPBUHSBIZFFEOFM-UHFFFAOYSA-N
XLogP1.97
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate (CID 23240957) is methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate is COC(=O)CCCCCCC1=CC(=O)CC1=O.
What is the InChIKey of methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
The InChIKey is PBUHSBIZFFEOFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-17-13(16)7-5-3-2-4-6-10-8-11(14)9-12(10)15/h8H,2-7,9H2,1H3.
What are the key properties of methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate?
methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate has a molecular weight of 238.28 g/mol, XLogP of 1.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(3,5-dioxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 23240957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).