methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate

C14H20O4 — CID 70584921

IUPACmethyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CC(OC)CC1=O
InChIInChI=1S/C14H20O4/c1-17-12-9-11(13(15)10-12)7-5-3-4-6-8-14(16)18-2/h3,5,9,12H,4,6-8,10H2,1-2H3/b5-3-
InChIKeyIRIRTZQIJXWRMO-HYXAFXHYSA-N
MW252.31 g/mol
LogP2.19
Rot. Bonds7

About methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate

methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate (PubChem CID 70584921) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
PubChem CID70584921
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Namemethyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate
SMILESCOC(=O)CCC/C=C\CC1=CC(OC)CC1=O
InChIInChI=1S/C14H20O4/c1-17-12-9-11(13(15)10-12)7-5-3-4-6-8-14(16)18-2/h3,5,9,12H,4,6-8,10H2,1-2H3/b5-3-
InChIKeyIRIRTZQIJXWRMO-HYXAFXHYSA-N
XLogP2.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The IUPAC name of methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate (CID 70584921) is methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The canonical SMILES for methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate is COC(=O)CCC/C=C\CC1=CC(OC)CC1=O.
What is the InChIKey of methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate?
The InChIKey is IRIRTZQIJXWRMO-HYXAFXHYSA-N. The full InChI is InChI=1S/C14H20O4/c1-17-12-9-11(13(15)10-12)7-5-3-4-6-8-14(16)18-2/h3,5,9,12H,4,6-8,10H2,1-2H3/b5-3-.
What are the key properties of methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate?
methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate has a molecular weight of 252.31 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-(3-methoxy-5-oxocyclopenten-1-yl)hept-5-enoate is sourced from PubChem (CID 70584921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).