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

C15H24O — CID 23338039

IUPAC(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C15H24O/c1-7-10(2)14(16)13-11(3)8-9-12(4)15(13,5)6/h7,12H,8-9H2,1-6H3/b10-7+
InChIKeyPELNFTCVKSOHNU-JXMROGBWSA-N
MW220.36 g/mol
LogP4.29
Rot. Bonds2

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

(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one (PubChem CID 23338039) has the molecular formula C15H24O and a molecular weight of 220.36 g/mol. Its IUPAC name is (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
PubChem CID23338039
Molecular FormulaC15H24O
Molecular Weight220.36 g/mol
Exact Mass220.18
IUPAC Name(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one
SMILESC/C=C(\C)C(=O)C1=C(C)CCC(C)C1(C)C
InChIInChI=1S/C15H24O/c1-7-10(2)14(16)13-11(3)8-9-12(4)15(13,5)6/h7,12H,8-9H2,1-6H3/b10-7+
InChIKeyPELNFTCVKSOHNU-JXMROGBWSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.29
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)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one?
The IUPAC name of (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one (CID 23338039) is (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one is C/C=C(\C)C(=O)C1=C(C)CCC(C)C1(C)C.
What is the InChIKey of (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one?
The InChIKey is PELNFTCVKSOHNU-JXMROGBWSA-N. The full InChI is InChI=1S/C15H24O/c1-7-10(2)14(16)13-11(3)8-9-12(4)15(13,5)6/h7,12H,8-9H2,1-6H3/b10-7+.
What are the key properties of (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one?
(E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one has a molecular weight of 220.36 g/mol, XLogP of 4.29, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-1-(2,5,6,6-tetramethylcyclohexen-1-yl)but-2-en-1-one is sourced from PubChem (CID 23338039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).