[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate

C11H14O3 — CID 71411843

IUPAC[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate
SMILESC=CC[C@@H]1C(=O)C=C(OC(C)=O)[C@H]1C
InChIInChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9-/m0/s1
InChIKeyQKPFMFRWVXLUJL-CBAPKCEASA-N
MW194.23 g/mol
LogP1.84
Rot. Bonds3

About [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate

[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate (PubChem CID 71411843) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate.

Molecular Properties

Compound Name[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate
PubChem CID71411843
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Name[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate
SMILESC=CC[C@@H]1C(=O)C=C(OC(C)=O)[C@H]1C
InChIInChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9-/m0/s1
InChIKeyQKPFMFRWVXLUJL-CBAPKCEASA-N
XLogP1.84
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.84
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 [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate?
The IUPAC name of [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate (CID 71411843) is [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate.
What is the SMILES notation for [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate?
The canonical SMILES for [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate is C=CC[C@@H]1C(=O)C=C(OC(C)=O)[C@H]1C.
What is the InChIKey of [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate?
The InChIKey is QKPFMFRWVXLUJL-CBAPKCEASA-N. The full InChI is InChI=1S/C11H14O3/c1-4-5-9-7(2)11(6-10(9)13)14-8(3)12/h4,6-7,9H,1,5H2,2-3H3/t7-,9-/m0/s1.
What are the key properties of [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate?
[(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate has a molecular weight of 194.23 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-5-methyl-3-oxo-4-prop-2-enylcyclopenten-1-yl] acetate is sourced from PubChem (CID 71411843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).