1-(3,4-dimethoxyphenyl)pent-1-en-3-one

C13H16O3 — CID 85437711

IUPAC1-(3,4-dimethoxyphenyl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-11(14)7-5-10-6-8-12(15-2)13(9-10)16-3/h5-9H,4H2,1-3H3
InChIKeyHSWIXHLMWOBAAV-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.70
Rot. Bonds5

About 1-(3,4-dimethoxyphenyl)pent-1-en-3-one

1-(3,4-dimethoxyphenyl)pent-1-en-3-one (PubChem CID 85437711) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)pent-1-en-3-one
PubChem CID85437711
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Name1-(3,4-dimethoxyphenyl)pent-1-en-3-one
SMILESCCC(=O)C=Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C13H16O3/c1-4-11(14)7-5-10-6-8-12(15-2)13(9-10)16-3/h5-9H,4H2,1-3H3
InChIKeyHSWIXHLMWOBAAV-UHFFFAOYSA-N
XLogP2.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.70
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

1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(1E,6E)-1-(4-ethoxy-3-methoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 176896377
3-(3,4-dimethoxyphenyl)-N-methylprop-2-enamide
CID 3618998
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-3-(3,4-dimethoxyphenyl)-N-hydroxyprop-2-enamide
CID 6433880
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)pent-1-en-3-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)pent-1-en-3-one (CID 85437711) is 1-(3,4-dimethoxyphenyl)pent-1-en-3-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)pent-1-en-3-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)pent-1-en-3-one is CCC(=O)C=Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)pent-1-en-3-one?
The InChIKey is HSWIXHLMWOBAAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-4-11(14)7-5-10-6-8-12(15-2)13(9-10)16-3/h5-9H,4H2,1-3H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)pent-1-en-3-one?
1-(3,4-dimethoxyphenyl)pent-1-en-3-one has a molecular weight of 220.27 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)pent-1-en-3-one is sourced from PubChem (CID 85437711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).