[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate

C12H18O3 — CID 174596097

IUPAC[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-3-4-5-6-10-11(14)7-8-12(10)15-9(2)13/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-/t10-,12+/m1/s1
InChIKeyHJPUBUVEOJWYFR-SFLCEZBHSA-N
MW210.27 g/mol
LogP2.25
Rot. Bonds4

About [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate

[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate (PubChem CID 174596097) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate.

Molecular Properties

Compound Name[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
PubChem CID174596097
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate
SMILESCC/C=C\C[C@@H]1C(=O)CC[C@@H]1OC(C)=O
InChIInChI=1S/C12H18O3/c1-3-4-5-6-10-11(14)7-8-12(10)15-9(2)13/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-/t10-,12+/m1/s1
InChIKeyHJPUBUVEOJWYFR-SFLCEZBHSA-N
XLogP2.25
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-methyl (1R,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentane-1-carboxylate
CID 175518754
2-[(1R,2S)-3-oxo-2-pent-2-enylcyclopentyl]acetic acid
CID 7067458
2-[(1R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid
CID 25245751
methyl 2-[(1S,2R)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetate;methyl 2-[(1S)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 157434291
methyl 2-[(1S)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 91500588
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 174803900
2-[3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetamide
CID 5365335
2-[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl]acetic acid;hydrochloride
CID 175288857
[(1R,2S)-2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate
CID 70170668
[2-(2,3-dihydroxypropylsulfanylmethyl)-3-oxocyclopentyl] acetate
CID 22467102
3-(aminomethyl)-2-[(E)-pent-2-enyl]cyclopentan-1-one
CID 139527322
[2-(2-oxo-5-pent-2-enylcyclopentyl)acetyl] 2-(3-oxo-2-pent-2-enylcyclopentyl)acetate
CID 73407000

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate?
The IUPAC name of [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate (CID 174596097) is [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate.
What is the SMILES notation for [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate?
The canonical SMILES for [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate is CC/C=C\C[C@@H]1C(=O)CC[C@@H]1OC(C)=O.
What is the InChIKey of [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate?
The InChIKey is HJPUBUVEOJWYFR-SFLCEZBHSA-N. The full InChI is InChI=1S/C12H18O3/c1-3-4-5-6-10-11(14)7-8-12(10)15-9(2)13/h4-5,10,12H,3,6-8H2,1-2H3/b5-4-/t10-,12+/m1/s1.
What are the key properties of [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate?
[(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate has a molecular weight of 210.27 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-3-oxo-2-[(Z)-pent-2-enyl]cyclopentyl] acetate is sourced from PubChem (CID 174596097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).