methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate

C12H18O3 — CID 15931890

IUPACmethyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate
SMILESC=C(C)[C@@H]1CCC(=O)[C@H]1CCC(=O)OC
InChIInChI=1S/C12H18O3/c1-8(2)9-4-6-11(13)10(9)5-7-12(14)15-3/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyPLGRTAUGSBFSNW-UWVGGRQHSA-N
MW210.27 g/mol
LogP2.11
Rot. Bonds4

About methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate

methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate (PubChem CID 15931890) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate
PubChem CID15931890
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Namemethyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate
SMILESC=C(C)[C@@H]1CCC(=O)[C@H]1CCC(=O)OC
InChIInChI=1S/C12H18O3/c1-8(2)9-4-6-11(13)10(9)5-7-12(14)15-3/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1
InChIKeyPLGRTAUGSBFSNW-UWVGGRQHSA-N
XLogP2.11
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 ≤ 52.11
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

(-)-Methyl jasmonate
CID 5281929
Methyl 2-(3-Oxo-2-((E)-Pent-2-Enyl)Cyclopentyl)Acetate
CID 5367719
a Methyl jasmonate
CID 5319693
Methyl 3-oxo-2-(pent-2-enyl)cyclopentaneacetate
CID 62388
Methyl epijasmonate
CID 10751624
Methyl (+)-7-isojasmonate
CID 6427970
methyl 2-[(1S,2R)-3-oxo-2-[(E)-pent-2-enyl]cyclopentyl]acetate
CID 12566815
methyl 2-[(1R,2R)-3-oxo-2-pent-2-enylcyclopentyl]acetate
CID 88353
Methyl dl-jasmonate
CID 6428089
Cyclopentaneacetic acid, 3-oxo-2-(2Z)-2-penten-1-yl-, methyl ester, (1R,2S)-rel-
CID 6450295
(+)-7-Isojasmonate
CID 7251182
{(1R,2R)-3-oxo-2-[(2Z)-pent-2-en-1-yl]cyclopentyl}acetate
CID 7251181

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate?
The IUPAC name of methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate (CID 15931890) is methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate?
The canonical SMILES for methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate is C=C(C)[C@@H]1CCC(=O)[C@H]1CCC(=O)OC.
What is the InChIKey of methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate?
The InChIKey is PLGRTAUGSBFSNW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H18O3/c1-8(2)9-4-6-11(13)10(9)5-7-12(14)15-3/h9-10H,1,4-7H2,2-3H3/t9-,10-/m0/s1.
What are the key properties of methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate?
methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate has a molecular weight of 210.27 g/mol, XLogP of 2.11, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,5R)-2-oxo-5-prop-1-en-2-ylcyclopentyl]propanoate is sourced from PubChem (CID 15931890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).