4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde

C15H16O4 — CID 126550662

IUPAC4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
SMILESCOc1cc(/C=C/C(=O)CCC(C)=O)ccc1C=O
InChIInChI=1S/C15H16O4/c1-11(17)3-7-14(18)8-5-12-4-6-13(10-16)15(9-12)19-2/h4-6,8-10H,3,7H2,1-2H3/b8-5+
InChIKeyJKYHPYBLBXVBOI-VMPITWQZSA-N
MW260.29 g/mol
LogP2.46
Rot. Bonds7

About 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde

4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde (PubChem CID 126550662) has the molecular formula C15H16O4 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
PubChem CID126550662
Molecular FormulaC15H16O4
Molecular Weight260.29 g/mol
Exact Mass260.10
IUPAC Name4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde
SMILESCOc1cc(/C=C/C(=O)CCC(C)=O)ccc1C=O
InChIInChI=1S/C15H16O4/c1-11(17)3-7-14(18)8-5-12-4-6-13(10-16)15(9-12)19-2/h4-6,8-10H,3,7H2,1-2H3/b8-5+
InChIKeyJKYHPYBLBXVBOI-VMPITWQZSA-N
XLogP2.46
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(3,4-dimethoxyphenyl)hept-6-ene-2,5-dione
CID 68770825
2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 21338011
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
1,7-bis(3,4-dimethoxyphenyl)hepta-1,6-diene-3,5-dione
CID 53393977
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
4-(3-bromoprop-1-enyl)-2-methoxybenzaldehyde
CID 169475725
(E)-4-[(E)-3-(3-formyl-4-hydroxyphenyl)prop-2-enoyl]-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-6-enoic acid
CID 123807494
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
4-amino-2-hydroxy-5-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]benzaldehyde
CID 59420119
1-(3,4-dimethoxyphenyl)pent-1-en-3-one
CID 85437711
1,7-bis(3-methoxy-4-methylphenyl)hepta-1,6-diene-3,5-dione
CID 58901396
CID 174827534
CID 174827534

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde?
The IUPAC name of 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde (CID 126550662) is 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde.
What is the SMILES notation for 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde?
The canonical SMILES for 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde is COc1cc(/C=C/C(=O)CCC(C)=O)ccc1C=O.
What is the InChIKey of 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde?
The InChIKey is JKYHPYBLBXVBOI-VMPITWQZSA-N. The full InChI is InChI=1S/C15H16O4/c1-11(17)3-7-14(18)8-5-12-4-6-13(10-16)15(9-12)19-2/h4-6,8-10H,3,7H2,1-2H3/b8-5+.
What are the key properties of 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde?
4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde has a molecular weight of 260.29 g/mol, XLogP of 2.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3,6-dioxohept-1-enyl]-2-methoxybenzaldehyde is sourced from PubChem (CID 126550662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).