(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

C13H19IO — CID 146186410

IUPAC(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCC(I)C1(C)C
InChIInChI=1S/C13H19IO/c1-9-5-8-12(14)13(3,4)11(9)7-6-10(2)15/h6-7,12H,5,8H2,1-4H3/b7-6+
InChIKeyCLKOEWVAWAPKKV-VOTSOKGWSA-N
MW318.20 g/mol
LogP4.07
Rot. Bonds2

About (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 146186410) has the molecular formula C13H19IO and a molecular weight of 318.20 g/mol. Its IUPAC name is (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID146186410
Molecular FormulaC13H19IO
Molecular Weight318.20 g/mol
Exact Mass318.05
IUPAC Name(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCC(I)C1(C)C
InChIInChI=1S/C13H19IO/c1-9-5-8-12(14)13(3,4)11(9)7-6-10(2)15/h6-7,12H,5,8H2,1-4H3/b7-6+
InChIKeyCLKOEWVAWAPKKV-VOTSOKGWSA-N
XLogP4.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.20
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 146186410) is (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=C(C)CCC(I)C1(C)C.
What is the InChIKey of (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is CLKOEWVAWAPKKV-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H19IO/c1-9-5-8-12(14)13(3,4)11(9)7-6-10(2)15/h6-7,12H,5,8H2,1-4H3/b7-6+.
What are the key properties of (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
(E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 318.20 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-iodo-2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 146186410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).