ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate

C13H20O3 — CID 14784019

IUPACethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCCCC1=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-16-13(15)10(2)9-11-7-5-4-6-8-12(11)14/h11H,2-9H2,1H3
InChIKeyYGIULJNEYFBYHW-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.65
Rot. Bonds4

About ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate

ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate (PubChem CID 14784019) has the molecular formula C13H20O3 and a molecular weight of 224.30 g/mol. Its IUPAC name is ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
PubChem CID14784019
Molecular FormulaC13H20O3
Molecular Weight224.30 g/mol
Exact Mass224.14
IUPAC Nameethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate
SMILESC=C(CC1CCCCCC1=O)C(=O)OCC
InChIInChI=1S/C13H20O3/c1-3-16-13(15)10(2)9-11-7-5-4-6-8-12(11)14/h11H,2-9H2,1H3
InChIKeyYGIULJNEYFBYHW-UHFFFAOYSA-N
XLogP2.65
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2-oxocyclohexyl)methyl]pent-4-enoate
CID 15880917
ethyl 2-[(1S)-2-oxocyclopentyl]acetate
CID 1268264
2-(2-methylprop-2-enyl)cyclotridecan-1-one
CID 164771739
ethyl 3-oxo-4-(2-oxocyclopentyl)butanoate
CID 11275876
2-(2,3-dimethylbut-2-enyl)cyclododecan-1-one
CID 71182369
2-(2-methylidenebutyl)cyclopentan-1-one
CID 66046925
ethyl 4-cyclohexyl-2-methylidenebutanoate
CID 101255888
2-methylpropyl 2-[(1S)-2-oxocyclohexyl]acetate
CID 134175982
2-(2-oxocyclohexyl)acetate
CID 21196476
copper bis(2-(2-oxocyclohexyl)acetate)
CID 90449787
2-ethylcyclohexan-1-one;formic acid
CID 137364111
2-[(2-oxocyclohexyl)methyl]prop-2-enenitrile
CID 67948891

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate?
The IUPAC name of ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate (CID 14784019) is ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate is C=C(CC1CCCCCC1=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate?
The InChIKey is YGIULJNEYFBYHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O3/c1-3-16-13(15)10(2)9-11-7-5-4-6-8-12(11)14/h11H,2-9H2,1H3.
What are the key properties of ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate?
ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate has a molecular weight of 224.30 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-oxocycloheptyl)methyl]prop-2-enoate is sourced from PubChem (CID 14784019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).