1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one

C31H53NO3 — CID 158527823

About 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one

1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one (PubChem CID 158527823) has the molecular formula C31H53NO3 and a molecular weight of 487.77 g/mol. Its IUPAC name is 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one.

Molecular Properties

• Compound Name: 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one
• PubChem CID: 158527823
• Molecular Formula: C31H53NO3
• Molecular Weight: 487.77 g/mol
• Exact Mass: 487.40
• IUPAC Name: 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one
• SMILES: CC(C)(C)C(=O)C1=CCCCC1.CCC/C=C/C(=O)C(C)(C)C.CN1CC=C(C(=O)C(C)(C)C)C1
• InChI: InChI=1S/C11H18O.C10H17NO.C10H18O/c1-11(2,3)10(12)9-7-5-4-6-8-9;1-10(2,3)9(12)8-5-6-11(4)7-8;1-5-6-7-8-9(11)10(2,3)4/h7H,4-6,8H2,1-3H3;5H,6-7H2,1-4H3;7-8H,5-6H2,1-4H3/b;;8-7+
• InChIKey: HMZOXKLLEZJOPD-LODWTXSFSA-N
• XLogP: 7.53
• TPSA: 54.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.77
LogP ≤ 5	7.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one?

The IUPAC name of 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one (CID 158527823) is 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one.

What is the SMILES notation for 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one?

The canonical SMILES for 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one is CC(C)(C)C(=O)C1=CCCCC1.CCC/C=C/C(=O)C(C)(C)C.CN1CC=C(C(=O)C(C)(C)C)C1.

What is the InChIKey of 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one?

The InChIKey is HMZOXKLLEZJOPD-LODWTXSFSA-N. The full InChI is InChI=1S/C11H18O.C10H17NO.C10H18O/c1-11(2,3)10(12)9-7-5-4-6-8-9;1-10(2,3)9(12)8-5-6-11(4)7-8;1-5-6-7-8-9(11)10(2,3)4/h7H,4-6,8H2,1-3H3;5H,6-7H2,1-4H3;7-8H,5-6H2,1-4H3/b;;8-7+.

What are the key properties of 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one?

1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one has a molecular weight of 487.77 g/mol, XLogP of 7.53, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(cyclohexen-1-yl)-2,2-dimethylpropan-1-one;2,2-dimethyl-1-(1-methyl-2,5-dihydropyrrol-3-yl)propan-1-one;(E)-2,2-dimethyloct-4-en-3-one is sourced from PubChem (CID 158527823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).