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

C14H22O — CID 5375215

IUPAC(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+
InChIKeyBGKCUGPVLVNPSG-CMDGGOBGSA-N
MW206.33 g/mol
LogP3.90
Rot. Bonds2

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

(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one (PubChem CID 5375215) has the molecular formula C14H22O and a molecular weight of 206.33 g/mol. Its IUPAC name is (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one
PubChem CID5375215
Molecular FormulaC14H22O
Molecular Weight206.33 g/mol
Exact Mass206.17
IUPAC Name(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+
InChIKeyBGKCUGPVLVNPSG-CMDGGOBGSA-N
XLogP3.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one (CID 5375215) is (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one is CC(=O)/C=C/C1=C(C)CCC(C)C1(C)C.
What is the InChIKey of (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one?
The InChIKey is BGKCUGPVLVNPSG-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H22O/c1-10-6-7-11(2)14(4,5)13(10)9-8-12(3)15/h8-9,11H,6-7H2,1-5H3/b9-8+.
What are the key properties of (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one?
(E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one has a molecular weight of 206.33 g/mol, XLogP of 3.90, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,5,6,6-tetramethylcyclohexen-1-yl)but-3-en-2-one is sourced from PubChem (CID 5375215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).