1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one

C13H16O3 — CID 14222811

IUPAC1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C13H16O3/c1-9(2)7-12(14)11-8-10(15-3)5-6-13(11)16-4/h5-8H,1-4H3
InChIKeyHGBMCQFAGYODOX-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.85
Rot. Bonds4

About 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one

1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one (PubChem CID 14222811) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
PubChem CID14222811
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one
SMILESCOc1ccc(OC)c(C(=O)C=C(C)C)c1
InChIInChI=1S/C13H16O3/c1-9(2)7-12(14)11-8-10(15-3)5-6-13(11)16-4/h5-8H,1-4H3
InChIKeyHGBMCQFAGYODOX-UHFFFAOYSA-N
XLogP2.85
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(2,5-dimethoxyphenyl)-3-(4-methoxyanilino)but-2-en-1-one
CID 5416106
1-[5-[(1R)-1-hydroxyethyl]-2-methoxyphenyl]-3-methylbut-2-en-1-one
CID 162985346
1-[2-methoxy-5-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 146009309
methyl (E)-3-(2,5-dimethoxyphenyl)but-2-enoate
CID 140902716
2-[(Z)-but-2-en-2-yl]-1,4-dimethoxybenzene
CID 10035483
(2,5-dimethoxybenzoyl) 2,5-dimethoxybenzoate
CID 122207257
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,6-trimethoxyphenyl)prop-2-en-1-one
CID 11046554
(E)-1-(2,5-dimethoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7515331
1-(2,5-dimethoxyphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 4636794
N-[4-[3-(2,5-dimethoxyphenyl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 54182720
1-(2,5-dimethoxyphenyl)pentane-1,4-dione
CID 43608296
methyl (Z)-4-(2,5-dimethoxyphenyl)pent-3-enoate
CID 90051649

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one (CID 14222811) is 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one is COc1ccc(OC)c(C(=O)C=C(C)C)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one?
The InChIKey is HGBMCQFAGYODOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(2)7-12(14)11-8-10(15-3)5-6-13(11)16-4/h5-8H,1-4H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one?
1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one has a molecular weight of 220.27 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 14222811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).