(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane

C18H30O — CID 177055276

IUPAC(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane
SMILESC/C=C/C(=O)c1ccc(C(C)CC)cc1.CC.CC
InChIInChI=1S/C14H18O.2C2H6/c1-4-6-14(15)13-9-7-12(8-10-13)11(3)5-2;2*1-2/h4,6-11H,5H2,1-3H3;2*1-2H3/b6-4+;;
InChIKeyXTWHJYALJJTBLK-SLNOCBGISA-N
MW262.44 g/mol
LogP6.01
Rot. Bonds4

About (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane

(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane (PubChem CID 177055276) has the molecular formula C18H30O and a molecular weight of 262.44 g/mol. Its IUPAC name is (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane.

Molecular Properties

Compound Name(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane
PubChem CID177055276
Molecular FormulaC18H30O
Molecular Weight262.44 g/mol
Exact Mass262.23
IUPAC Name(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane
SMILESC/C=C/C(=O)c1ccc(C(C)CC)cc1.CC.CC
InChIInChI=1S/C14H18O.2C2H6/c1-4-6-14(15)13-9-7-12(8-10-13)11(3)5-2;2*1-2/h4,6-11H,5H2,1-3H3;2*1-2H3/b6-4+;;
InChIKeyXTWHJYALJJTBLK-SLNOCBGISA-N
XLogP6.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500262.44
LogP ≤ 56.01
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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Related Compounds

2-amino-1-(4-butan-2-ylphenyl)propan-1-one
CID 82048669
4-butan-2-ylbenzohydrazide
CID 83386529
1-[4-(diethylamino)phenyl]but-2-en-1-one
CID 162367045
amino 4-butan-2-ylbenzoate
CID 89484351
3-amino-1-(4-butan-2-ylphenyl)butan-1-one
CID 116915577
1-(4-butan-2-ylphenyl)-2,2-dimethylbutan-1-one
CID 55195816
1-buta-1,3-dien-2-yl-4-butan-2-ylbenzene
CID 147431279
1-(4-butan-2-ylphenyl)-2-methyl-2-phenylpropan-1-one
CID 43337805
(4-butan-2-ylphenyl)-[4-(methylamino)phenyl]methanone
CID 116917421
1-(4-butan-2-ylphenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-one
CID 103309340
(4-butan-2-ylphenyl)-(2,4,6-trimethylphenyl)methanone
CID 43337814
4-butan-2-yl-N-(2-hydroxyethyl)benzamide
CID 18724737

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane?
The IUPAC name of (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane (CID 177055276) is (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane.
What is the SMILES notation for (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane?
The canonical SMILES for (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane is C/C=C/C(=O)c1ccc(C(C)CC)cc1.CC.CC.
What is the InChIKey of (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane?
The InChIKey is XTWHJYALJJTBLK-SLNOCBGISA-N. The full InChI is InChI=1S/C14H18O.2C2H6/c1-4-6-14(15)13-9-7-12(8-10-13)11(3)5-2;2*1-2/h4,6-11H,5H2,1-3H3;2*1-2H3/b6-4+;;.
What are the key properties of (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane?
(E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane has a molecular weight of 262.44 g/mol, XLogP of 6.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-butan-2-ylphenyl)but-2-en-1-one;ethane is sourced from PubChem (CID 177055276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).