7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione

C15H18O4 — CID 68770825

IUPAC7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
SMILESCOc1ccc(C=CC(=O)CCC(C)=O)cc1OC
InChIInChI=1S/C15H18O4/c1-11(16)4-7-13(17)8-5-12-6-9-14(18-2)15(10-12)19-3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyKCQNNJGJUHEQHD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.66
Rot. Bonds7

About 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione

7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione (PubChem CID 68770825) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
PubChem CID68770825
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
SMILESCOc1ccc(C=CC(=O)CCC(C)=O)cc1OC
InChIInChI=1S/C15H18O4/c1-11(16)4-7-13(17)8-5-12-6-9-14(18-2)15(10-12)19-3/h5-6,8-10H,4,7H2,1-3H3
InChIKeyKCQNNJGJUHEQHD-UHFFFAOYSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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
4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
CID 126550662
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
(1E,4E)-1,5-bis(3,4-dimethoxyphenyl)penta-1,4-dien-3-one;ethane
CID 143217008
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(Z)-6-(3,4-dimethoxyphenyl)-5-nitrohex-5-en-2-one
CID 101395050
[4-[7-(3,4-dimethoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] N,N-dimethylcarbamate
CID 123229969
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
1,7-bis[3,4-bis(trideuteriomethoxy)phenyl]hepta-1,6-diene-3,5-dione
CID 123914659
(1Z,4E,6E)-1,7-bis(3,4-dimethoxyphenyl)-5-hydroxyhepta-1,4,6-trien-3-one
CID 98046576
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129

Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione?
The IUPAC name of 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione (CID 68770825) is 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione is COc1ccc(C=CC(=O)CCC(C)=O)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione?
The InChIKey is KCQNNJGJUHEQHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-11(16)4-7-13(17)8-5-12-6-9-14(18-2)15(10-12)19-3/h5-6,8-10H,4,7H2,1-3H3.
What are the key properties of 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione?
7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione has a molecular weight of 262.31 g/mol, XLogP of 2.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione is sourced from PubChem (CID 68770825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).