methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate

C14H22O4 — CID 14516366

IUPACmethyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(OC)CCC1=O
InChIInChI=1S/C14H22O4/c1-17-13-10-9-12(15)11(13)7-5-3-4-6-8-14(16)18-2/h3-10H2,1-2H3
InChIKeyXRXBTVHEFCYMPS-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.76
Rot. Bonds8

About methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate

methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate (PubChem CID 14516366) has the molecular formula C14H22O4 and a molecular weight of 254.33 g/mol. Its IUPAC name is methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate
PubChem CID14516366
Molecular FormulaC14H22O4
Molecular Weight254.33 g/mol
Exact Mass254.15
IUPAC Namemethyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=C(OC)CCC1=O
InChIInChI=1S/C14H22O4/c1-17-13-10-9-12(15)11(13)7-5-3-4-6-8-14(16)18-2/h3-10H2,1-2H3
InChIKeyXRXBTVHEFCYMPS-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate (CID 14516366) is methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate is COC(=O)CCCCCCC1=C(OC)CCC1=O.
What is the InChIKey of methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is XRXBTVHEFCYMPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O4/c1-17-13-10-9-12(15)11(13)7-5-3-4-6-8-14(16)18-2/h3-10H2,1-2H3.
What are the key properties of methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate?
methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 254.33 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-methoxy-5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 14516366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).