ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate

C15H24O3 — CID 10753323

IUPACethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate
SMILESC=CC[C@@H]1C(=O)CCCC[C@H]1CCC(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-7-13-12(8-5-6-9-14(13)16)10-11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3/t12-,13-/m0/s1
InChIKeyUFUHQSNDHTXTCW-STQMWFEESA-N
MW252.35 g/mol
LogP3.28
Rot. Bonds6

About ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate

ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate (PubChem CID 10753323) has the molecular formula C15H24O3 and a molecular weight of 252.35 g/mol. Its IUPAC name is ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate
PubChem CID10753323
Molecular FormulaC15H24O3
Molecular Weight252.35 g/mol
Exact Mass252.17
IUPAC Nameethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate
SMILESC=CC[C@@H]1C(=O)CCCC[C@H]1CCC(=O)OCC
InChIInChI=1S/C15H24O3/c1-3-7-13-12(8-5-6-9-14(13)16)10-11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3/t12-,13-/m0/s1
InChIKeyUFUHQSNDHTXTCW-STQMWFEESA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate?
The IUPAC name of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate (CID 10753323) is ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate.
What is the SMILES notation for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate?
The canonical SMILES for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate is C=CC[C@@H]1C(=O)CCCC[C@H]1CCC(=O)OCC.
What is the InChIKey of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate?
The InChIKey is UFUHQSNDHTXTCW-STQMWFEESA-N. The full InChI is InChI=1S/C15H24O3/c1-3-7-13-12(8-5-6-9-14(13)16)10-11-15(17)18-4-2/h3,12-13H,1,4-11H2,2H3/t12-,13-/m0/s1.
What are the key properties of ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate?
ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate has a molecular weight of 252.35 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1S,2S)-3-oxo-2-prop-2-enylcycloheptyl]propanoate is sourced from PubChem (CID 10753323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).