ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate

C14H24O2 — CID 135080340

IUPACethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate
SMILESC=C(CC[C@@H]1CCC[C@@H]1CC)C(=O)OCC
InChIInChI=1S/C14H24O2/c1-4-12-7-6-8-13(12)10-9-11(3)14(15)16-5-2/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyYYTKMOSUZJCYBG-STQMWFEESA-N
MW224.34 g/mol
LogP3.71
Rot. Bonds6

About ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate

ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate (PubChem CID 135080340) has the molecular formula C14H24O2 and a molecular weight of 224.34 g/mol. Its IUPAC name is ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate
PubChem CID135080340
Molecular FormulaC14H24O2
Molecular Weight224.34 g/mol
Exact Mass224.18
IUPAC Nameethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate
SMILESC=C(CC[C@@H]1CCC[C@@H]1CC)C(=O)OCC
InChIInChI=1S/C14H24O2/c1-4-12-7-6-8-13(12)10-9-11(3)14(15)16-5-2/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1
InChIKeyYYTKMOSUZJCYBG-STQMWFEESA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.34
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate?
The IUPAC name of ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate (CID 135080340) is ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate?
The canonical SMILES for ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate is C=C(CC[C@@H]1CCC[C@@H]1CC)C(=O)OCC.
What is the InChIKey of ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate?
The InChIKey is YYTKMOSUZJCYBG-STQMWFEESA-N. The full InChI is InChI=1S/C14H24O2/c1-4-12-7-6-8-13(12)10-9-11(3)14(15)16-5-2/h12-13H,3-10H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate?
ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate has a molecular weight of 224.34 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(1S,2S)-2-ethylcyclopentyl]-2-methylidenebutanoate is sourced from PubChem (CID 135080340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).