(E)-1-(2,5-dibutylphenyl)but-2-en-1-one

C18H26O — CID 174661217

IUPAC(E)-1-(2,5-dibutylphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cc(CCCC)ccc1CCCC
InChIInChI=1S/C18H26O/c1-4-7-10-15-12-13-16(11-8-5-2)17(14-15)18(19)9-6-3/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyOAXGTPSJTRNNGG-RMKNXTFCSA-N
MW258.40 g/mol
LogP5.13
Rot. Bonds8

About (E)-1-(2,5-dibutylphenyl)but-2-en-1-one

(E)-1-(2,5-dibutylphenyl)but-2-en-1-one (PubChem CID 174661217) has the molecular formula C18H26O and a molecular weight of 258.40 g/mol. Its IUPAC name is (E)-1-(2,5-dibutylphenyl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,5-dibutylphenyl)but-2-en-1-one
PubChem CID174661217
Molecular FormulaC18H26O
Molecular Weight258.40 g/mol
Exact Mass258.20
IUPAC Name(E)-1-(2,5-dibutylphenyl)but-2-en-1-one
SMILESC/C=C/C(=O)c1cc(CCCC)ccc1CCCC
InChIInChI=1S/C18H26O/c1-4-7-10-15-12-13-16(11-8-5-2)17(14-15)18(19)9-6-3/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3/b9-6+
InChIKeyOAXGTPSJTRNNGG-RMKNXTFCSA-N
XLogP5.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500258.40
LogP ≤ 55.13
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

ethyl 2,5-dibutylbenzoate
CID 166059942
2-(4-butyl-2-methylphenyl)acetic acid
CID 154171970
3-(2,4-dibutylphenyl)prop-2-enamide
CID 175009231
2,5-dipropylbenzoic acid
CID 139904729
2-butyl-5-pentadecylphenol
CID 175271686
1,4-dibutyl-2-ethenylbenzene
CID 140596757
(2,4-dibutylphenyl)-phenylmethanone
CID 154224122
1-butyl-2-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144862255
4-butyl-2-hydroxybenzoic acid
CID 14895249
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
5-butyl-2-fluoro-N-methylbenzamide
CID 147314196
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,5-dibutylphenyl)but-2-en-1-one?
The IUPAC name of (E)-1-(2,5-dibutylphenyl)but-2-en-1-one (CID 174661217) is (E)-1-(2,5-dibutylphenyl)but-2-en-1-one.
What is the SMILES notation for (E)-1-(2,5-dibutylphenyl)but-2-en-1-one?
The canonical SMILES for (E)-1-(2,5-dibutylphenyl)but-2-en-1-one is C/C=C/C(=O)c1cc(CCCC)ccc1CCCC.
What is the InChIKey of (E)-1-(2,5-dibutylphenyl)but-2-en-1-one?
The InChIKey is OAXGTPSJTRNNGG-RMKNXTFCSA-N. The full InChI is InChI=1S/C18H26O/c1-4-7-10-15-12-13-16(11-8-5-2)17(14-15)18(19)9-6-3/h6,9,12-14H,4-5,7-8,10-11H2,1-3H3/b9-6+.
What are the key properties of (E)-1-(2,5-dibutylphenyl)but-2-en-1-one?
(E)-1-(2,5-dibutylphenyl)but-2-en-1-one has a molecular weight of 258.40 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,5-dibutylphenyl)but-2-en-1-one is sourced from PubChem (CID 174661217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).