methyl (7E)-7-(2-oxocyclopentylidene)heptanoate

C13H20O3 — CID 12860075

IUPACmethyl (7E)-7-(2-oxocyclopentylidene)heptanoate
SMILESCOC(=O)CCCCC/C=C1\CCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h7H,2-6,8-10H2,1H3/b11-7+
InChIKeyVABAWAYRNZHFNU-YRNVUSSQSA-N
MW224.30 g/mol
LogP2.79
Rot. Bonds6

About methyl (7E)-7-(2-oxocyclopentylidene)heptanoate

methyl (7E)-7-(2-oxocyclopentylidene)heptanoate (PubChem CID 12860075) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is methyl (7E)-7-(2-oxocyclopentylidene)heptanoate.

Molecular Properties

Compound Namemethyl (7E)-7-(2-oxocyclopentylidene)heptanoate
PubChem CID12860075
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Namemethyl (7E)-7-(2-oxocyclopentylidene)heptanoate
SMILESCOC(=O)CCCCC/C=C1\CCCC1=O
InChIInChI=1S/C13H20O3/c1-16-13(15)10-5-3-2-4-7-11-8-6-9-12(11)14/h7H,2-6,8-10H2,1H3/b11-7+
InChIKeyVABAWAYRNZHFNU-YRNVUSSQSA-N
XLogP2.79
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6E)-6-(2-oxocyclohexylidene)hexanoic acid
CID 22987318
(2Z)-2-octylidenecyclopentan-1-one
CID 87161532
(2Z)-2-heptylidenecyclopentan-1-one
CID 56924121
methyl 7-(2,6-dioxocyclohexylidene)-7-hydroxyheptanoate
CID 11108350
(2E)-2-octylidenecyclohexan-1-one
CID 6441359
2-(6-methylheptylidene)cyclopentan-1-one
CID 139648136
dimethyl (E)-triacont-15-enedioate
CID 10767955
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 10-oxodecanoate
CID 519005
methyl 13-oxotridecanoate
CID 10331995

Frequently Asked Questions

What is the IUPAC name of methyl (7E)-7-(2-oxocyclopentylidene)heptanoate?
The IUPAC name of methyl (7E)-7-(2-oxocyclopentylidene)heptanoate (CID 12860075) is methyl (7E)-7-(2-oxocyclopentylidene)heptanoate.
What is the SMILES notation for methyl (7E)-7-(2-oxocyclopentylidene)heptanoate?
The canonical SMILES for methyl (7E)-7-(2-oxocyclopentylidene)heptanoate is COC(=O)CCCCC/C=C1\CCCC1=O.
What is the InChIKey of methyl (7E)-7-(2-oxocyclopentylidene)heptanoate?
The InChIKey is VABAWAYRNZHFNU-YRNVUSSQSA-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/h7H,2-6,8-10H2,1H3/b11-7+.
What are the key properties of methyl (7E)-7-(2-oxocyclopentylidene)heptanoate?
methyl (7E)-7-(2-oxocyclopentylidene)heptanoate has a molecular weight of 224.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E)-7-(2-oxocyclopentylidene)heptanoate is sourced from PubChem (CID 12860075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).