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

C13H20O3 — CID 2777884

IUPACmethyl 7-(5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3
InChIKeyKDHIOWQSFJTRQG-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds7

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

methyl 7-(5-oxocyclopenten-1-yl)heptanoate (PubChem CID 2777884) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl 7-(5-oxocyclopenten-1-yl)heptanoate.

Molecular Properties

Compound Namemethyl 7-(5-oxocyclopenten-1-yl)heptanoate
PubChem CID2777884
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl 7-(5-oxocyclopenten-1-yl)heptanoate
SMILESCOC(=O)CCCCCCC1=CCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3
InChIKeyKDHIOWQSFJTRQG-UHFFFAOYSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
2-(5-methylhexyl)cyclopent-2-en-1-one
CID 22603841
2-(5-oxocyclopenten-1-yl)ethyl acetate
CID 13075020
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
methyl 5-(4-oxo-6,7-dihydro-5H-1-benzothiophen-2-yl)pentanoate
CID 30449795
15-O-(2,5-dioxopyrrolidin-1-yl) 1-O-methyl pentadecanedioate
CID 133054379
dimethyl hexanedioate;λ2-stannane
CID 173290075
dimethyl hexanedioate;stannane
CID 173290076
methyl 3-(5-ethyl-6-oxocyclohexen-1-yl)propanoate
CID 71398866
methyl 2-hydroxy-6-pentadecylcyclohexa-1,5-diene-1-carboxylate
CID 138528442

Frequently Asked Questions

What is the IUPAC name of methyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The IUPAC name of methyl 7-(5-oxocyclopenten-1-yl)heptanoate (CID 2777884) is methyl 7-(5-oxocyclopenten-1-yl)heptanoate.
What is the SMILES notation for methyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The canonical SMILES for methyl 7-(5-oxocyclopenten-1-yl)heptanoate is COC(=O)CCCCCCC1=CCCC1=O.
What is the InChIKey of methyl 7-(5-oxocyclopenten-1-yl)heptanoate?
The InChIKey is KDHIOWQSFJTRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h8H,2-7,9-10H2,1H3.
What are the key properties of methyl 7-(5-oxocyclopenten-1-yl)heptanoate?
methyl 7-(5-oxocyclopenten-1-yl)heptanoate has a molecular weight of 224.30 g/mol, XLogP of 2.79, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(5-oxocyclopenten-1-yl)heptanoate is sourced from PubChem (CID 2777884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).