(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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Related Compounds

(E)-4-(2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydronaphthalen-1-yl)but-3-en-2-one
CID 155711820
(E)-1-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)pent-1-en-3-one
CID 70560844
4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
4-(2,3,4-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 175539528
(2E,4E,6E,8E)-9-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoic acid
CID 6506621
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 67566143
6-hydroxy-2,4,4-trimethyl-3-[(E)-3-oxobut-1-enyl]cyclohex-2-en-1-one
CID 71188518
3-[(1E,3E,5E,7E,11E,13E,15E,17E)-18-(5-hydroxy-2,6,6-trimethylcyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,11,13,15,17-octaenyl]-2,2,4-trimethylcyclohex-3-en-1-ol
CID 88673494
4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-3-en-2-one
CID 528763
(E)-4-[3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-[5-[(E)-4-hydroxy-3-methylbut-2-enyl]-2,6,6-trimethylcyclohexen-1-yl]-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaenyl]-2,2,4-trimethylcyclohex-3-en-1-yl]-2-methylbut-2-en-1-ol
CID 87443475

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).