2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one

C12H18O2 — CID 10821643

IUPAC2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC/C=C\[C@H]1CO1
InChIInChI=1S/C12H18O2/c13-12-8-4-2-6-10(12)5-1-3-7-11-9-14-11/h3,7,10-11H,1-2,4-6,8-9H2/b7-3-/t10?,11-/m0/s1
InChIKeyMPLZSKXDXKHWMW-IGSVTTBLSA-N
MW194.27 g/mol
LogP2.48
Rot. Bonds4

About 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one

2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one (PubChem CID 10821643) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one.

Molecular Properties

Compound Name2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one
PubChem CID10821643
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one
SMILESO=C1CCCCC1CC/C=C\[C@H]1CO1
InChIInChI=1S/C12H18O2/c13-12-8-4-2-6-10(12)5-1-3-7-11-9-14-11/h3,7,10-11H,1-2,4-6,8-9H2/b7-3-/t10?,11-/m0/s1
InChIKeyMPLZSKXDXKHWMW-IGSVTTBLSA-N
XLogP2.48
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.48
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 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one?
The IUPAC name of 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one (CID 10821643) is 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one.
What is the SMILES notation for 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one?
The canonical SMILES for 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one is O=C1CCCCC1CC/C=C\[C@H]1CO1.
What is the InChIKey of 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one?
The InChIKey is MPLZSKXDXKHWMW-IGSVTTBLSA-N. The full InChI is InChI=1S/C12H18O2/c13-12-8-4-2-6-10(12)5-1-3-7-11-9-14-11/h3,7,10-11H,1-2,4-6,8-9H2/b7-3-/t10?,11-/m0/s1.
What are the key properties of 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one?
2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one has a molecular weight of 194.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-[(2S)-oxiran-2-yl]but-3-enyl]cyclohexan-1-one is sourced from PubChem (CID 10821643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).