(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane

C18H28O — CID 143608651

IUPAC(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane
SMILESC/C=C(/C(C)=O)c1cc(C)ccc1C.CCC(C)C
InChIInChI=1S/C13H16O.C5H12/c1-5-12(11(4)14)13-8-9(2)6-7-10(13)3;1-4-5(2)3/h5-8H,1-4H3;5H,4H2,1-3H3/b12-5-;
InChIKeyBLWNMODBNUNYOA-UHPXVVQNSA-N
MW260.42 g/mol
LogP5.35
Rot. Bonds3

About (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane

(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane (PubChem CID 143608651) has the molecular formula C18H28O and a molecular weight of 260.42 g/mol. Its IUPAC name is (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane.

Molecular Properties

Compound Name(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane
PubChem CID143608651
Molecular FormulaC18H28O
Molecular Weight260.42 g/mol
Exact Mass260.21
IUPAC Name(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane
SMILESC/C=C(/C(C)=O)c1cc(C)ccc1C.CCC(C)C
InChIInChI=1S/C13H16O.C5H12/c1-5-12(11(4)14)13-8-9(2)6-7-10(13)3;1-4-5(2)3/h5-8H,1-4H3;5H,4H2,1-3H3/b12-5-;
InChIKeyBLWNMODBNUNYOA-UHPXVVQNSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.42
LogP ≤ 55.35
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

N-[(2S)-butan-2-yl]-2,5-dimethylbenzamide
CID 925430
1,4-dimethyl-2-[(E)-3-methylpent-2-en-2-yl]benzene
CID 167484189
2-(aminomethyl)-1-(2,5-dimethylphenyl)butan-1-one
CID 116575283
ethyl (2S)-3-(2,5-dimethylphenyl)-2-methyl-3-oxopropanoate
CID 97035574
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylpropyl)amino]propan-1-one
CID 43795907
2-chloro-1-(2,5-dimethylphenyl)ethanone
CID 2363693
N,N-diethyl-2,5-dimethylbenzamide
CID 15621070
2,5-dimethyl-N-(3-oxopentan-2-yl)benzamide
CID 64997381
1-(2,5-dimethylphenyl)-2-propylsulfinylpropan-1-one
CID 64640081
1-(2,5-dimethylphenyl)-2-[ethyl(2-methylbutyl)amino]ethanone
CID 79476690
3-[[1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]-methylamino]butanenitrile
CID 63223033
1-(2,5-dimethylphenyl)-2-(2-propoxyethoxy)propan-1-one
CID 55231661

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane?
The IUPAC name of (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane (CID 143608651) is (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane.
What is the SMILES notation for (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane?
The canonical SMILES for (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane is C/C=C(/C(C)=O)c1cc(C)ccc1C.CCC(C)C.
What is the InChIKey of (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane?
The InChIKey is BLWNMODBNUNYOA-UHPXVVQNSA-N. The full InChI is InChI=1S/C13H16O.C5H12/c1-5-12(11(4)14)13-8-9(2)6-7-10(13)3;1-4-5(2)3/h5-8H,1-4H3;5H,4H2,1-3H3/b12-5-;.
What are the key properties of (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane?
(E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane has a molecular weight of 260.42 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,5-dimethylphenyl)pent-3-en-2-one;2-methylbutane is sourced from PubChem (CID 143608651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).