(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one

C11H16O — CID 67892179

IUPAC(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CC=C(C)C1(C)C
InChIInChI=1S/C11H16O/c1-8-5-6-10(7-9(2)12)11(8,3)4/h5,7H,6H2,1-4H3/b10-7+
InChIKeyNGYSLXZQEJAKKS-JXMROGBWSA-N
MW164.25 g/mol
LogP2.88
Rot. Bonds1

About (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one

(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one (PubChem CID 67892179) has the molecular formula C11H16O and a molecular weight of 164.25 g/mol. Its IUPAC name is (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one
PubChem CID67892179
Molecular FormulaC11H16O
Molecular Weight164.25 g/mol
Exact Mass164.12
IUPAC Name(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CC=C(C)C1(C)C
InChIInChI=1S/C11H16O/c1-8-5-6-10(7-9(2)12)11(8,3)4/h5,7H,6H2,1-4H3/b10-7+
InChIKeyNGYSLXZQEJAKKS-JXMROGBWSA-N
XLogP2.88
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.25
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one (CID 67892179) is (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one is CC(=O)/C=C1\CC=C(C)C1(C)C.
What is the InChIKey of (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one?
The InChIKey is NGYSLXZQEJAKKS-JXMROGBWSA-N. The full InChI is InChI=1S/C11H16O/c1-8-5-6-10(7-9(2)12)11(8,3)4/h5,7H,6H2,1-4H3/b10-7+.
What are the key properties of (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one?
(1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one has a molecular weight of 164.25 g/mol, XLogP of 2.88, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(2,2,3-trimethylcyclopent-3-en-1-ylidene)propan-2-one is sourced from PubChem (CID 67892179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).