pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one

C17H24N2O — CID 67566143

IUPACpyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.c1cnccn1
InChIInChI=1S/C13H20O.C4H4N2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2-6-4-3-5-1/h7-8H,5-6,9H2,1-4H3;1-4H/b8-7+;
InChIKeyNIRNLFNIWXVJRY-USRGLUTNSA-N
MW272.39 g/mol
LogP4.13
Rot. Bonds2

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

pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 67566143) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Namepyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID67566143
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Namepyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCCC1(C)C.c1cnccn1
InChIInChI=1S/C13H20O.C4H4N2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2-6-4-3-5-1/h7-8H,5-6,9H2,1-4H3;1-4H/b8-7+;
InChIKeyNIRNLFNIWXVJRY-USRGLUTNSA-N
XLogP4.13
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 77238031
sodium;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;acetate
CID 70627257
carbon monoxide;iron;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one
CID 11759358
(E)-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enoic acid
CID 5383969
N-[(Z)-[(Z)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ylidene]amino]pyridine-4-carboxamide
CID 92856197
molecular hydrogen;trideca-1,3,5,7,9,11-hexayne;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one;hydrate
CID 158766157
(4E)-3-methyl-5-(2,6,6-trimethylcyclohexen-1-yl)penta-2,4-dienal
CID 148810051
(5E,7E,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 123976151
(3E,5E,7Z,9E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,5,7,9-tetraen-2-one
CID 157286285
2-[3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 54413330
2-[(1E,3E,5E,7E,9E)-3,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-1,3,5,7,9-pentaenyl]-1,3,3-trimethylcyclohexene
CID 14991237
(E)-N-methoxy-N-methyl-3-(2,6,6-trimethylcyclohexen-1-yl)prop-2-enamide
CID 10561866

Frequently Asked Questions

What is the IUPAC name of pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one (CID 67566143) is pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=C(C)CCCC1(C)C.c1cnccn1.
What is the InChIKey of pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is NIRNLFNIWXVJRY-USRGLUTNSA-N. The full InChI is InChI=1S/C13H20O.C4H4N2/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14;1-2-6-4-3-5-1/h7-8H,5-6,9H2,1-4H3;1-4H/b8-7+;.
What are the key properties of pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one?
pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 272.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyrazine;(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 67566143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).