1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone

C12H18O2 — CID 90909442

IUPAC1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)C[C@H]1[C@@H]1CO1
InChIInChI=1S/C12H18O2/c1-3-4-9-5-10(8(2)13)6-11(9)12-7-14-12/h3-4,9-12H,5-7H2,1-2H3/b4-3-/t9-,10+,11-,12+/m1/s1
InChIKeyNGUOBRYXYURSHD-KLKIHLKDSA-N
MW194.27 g/mol
LogP2.19
Rot. Bonds3

About 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone

1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone (PubChem CID 90909442) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
PubChem CID90909442
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone
SMILESC/C=C\[C@@H]1C[C@H](C(C)=O)C[C@H]1[C@@H]1CO1
InChIInChI=1S/C12H18O2/c1-3-4-9-5-10(8(2)13)6-11(9)12-7-14-12/h3-4,9-12H,5-7H2,1-2H3/b4-3-/t9-,10+,11-,12+/m1/s1
InChIKeyNGUOBRYXYURSHD-KLKIHLKDSA-N
XLogP2.19
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone?
The IUPAC name of 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone (CID 90909442) is 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone.
What is the SMILES notation for 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone?
The canonical SMILES for 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone is C/C=C\[C@@H]1C[C@H](C(C)=O)C[C@H]1[C@@H]1CO1.
What is the InChIKey of 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone?
The InChIKey is NGUOBRYXYURSHD-KLKIHLKDSA-N. The full InChI is InChI=1S/C12H18O2/c1-3-4-9-5-10(8(2)13)6-11(9)12-7-14-12/h3-4,9-12H,5-7H2,1-2H3/b4-3-/t9-,10+,11-,12+/m1/s1.
What are the key properties of 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone?
1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone has a molecular weight of 194.27 g/mol, XLogP of 2.19, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,4S)-3-[(2R)-oxiran-2-yl]-4-[(Z)-prop-1-enyl]cyclopentyl]ethanone is sourced from PubChem (CID 90909442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).