(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one

C15H22O2 — CID 163051028

IUPAC(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CC[C@@H]1OC1(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3/t12-,14-/m0/s1
InChIKeyCOPMDTOSSWNRBZ-JSGCOSHPSA-N
MW234.34 g/mol
LogP3.43
Rot. Bonds4

About (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one

(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one (PubChem CID 163051028) has the molecular formula C15H22O2 and a molecular weight of 234.34 g/mol. Its IUPAC name is (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
PubChem CID163051028
Molecular FormulaC15H22O2
Molecular Weight234.34 g/mol
Exact Mass234.16
IUPAC Name(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one
SMILESC=C(CC[C@@H]1OC1(C)C)[C@H]1CC=C(C)C(=O)C1
InChIInChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3/t12-,14-/m0/s1
InChIKeyCOPMDTOSSWNRBZ-JSGCOSHPSA-N
XLogP3.43
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 53.43
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 (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The IUPAC name of (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one (CID 163051028) is (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one.
What is the SMILES notation for (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The canonical SMILES for (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one is C=C(CC[C@@H]1OC1(C)C)[C@H]1CC=C(C)C(=O)C1.
What is the InChIKey of (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
The InChIKey is COPMDTOSSWNRBZ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22O2/c1-10(6-8-14-15(3,4)17-14)12-7-5-11(2)13(16)9-12/h5,12,14H,1,6-9H2,2-4H3/t12-,14-/m0/s1.
What are the key properties of (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one?
(5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one has a molecular weight of 234.34 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[4-[(2S)-3,3-dimethyloxiran-2-yl]but-1-en-2-yl]-2-methylcyclohex-2-en-1-one is sourced from PubChem (CID 163051028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).