1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione

C15H20O5 — CID 69125375

IUPAC1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione
SMILESCOc1ccc(OC)c(CC(=O)C(=O)CCCCO)c1
InChIInChI=1S/C15H20O5/c1-19-12-6-7-15(20-2)11(9-12)10-14(18)13(17)5-3-4-8-16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyDBCYTNAHFQNUQH-UHFFFAOYSA-N
MW280.32 g/mol
LogP1.55
Rot. Bonds9

About 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione

1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione (PubChem CID 69125375) has the molecular formula C15H20O5 and a molecular weight of 280.32 g/mol. Its IUPAC name is 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione.

Molecular Properties

Compound Name1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione
PubChem CID69125375
Molecular FormulaC15H20O5
Molecular Weight280.32 g/mol
Exact Mass280.13
IUPAC Name1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione
SMILESCOc1ccc(OC)c(CC(=O)C(=O)CCCCO)c1
InChIInChI=1S/C15H20O5/c1-19-12-6-7-15(20-2)11(9-12)10-14(18)13(17)5-3-4-8-16/h6-7,9,16H,3-5,8,10H2,1-2H3
InChIKeyDBCYTNAHFQNUQH-UHFFFAOYSA-N
XLogP1.55
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2,5-dimethoxyphenyl)-N-(2-hydroxyethyl)acetamide
CID 78820291
4-[2-(2,5-dimethoxyphenyl)ethylamino]butan-1-ol
CID 115217746
1-(2,5-dimethoxyphenyl)-3-sulfanylpropan-2-one
CID 58139295
N-(2,4-dimethoxyphenyl)-5-hydroxypentanamide
CID 79019431
2-(2,5-dimethoxyphenyl)-N-methoxyacetamide
CID 78829398
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
[2-(2,5-dimethoxyphenyl)acetyl] butanoate
CID 91288887
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
4-(2,5-dimethoxy-N-methylanilino)butan-1-ol
CID 115217449
1-(2,5-dimethoxyphenyl)-4,4-dimethylpentan-3-one
CID 64503606
5-[(2,5-dimethoxyphenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 103897564
N-(4-hydroxybutyl)-2,5-dimethoxybenzamide
CID 106843793

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione?
The IUPAC name of 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione (CID 69125375) is 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione.
What is the SMILES notation for 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione?
The canonical SMILES for 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione is COc1ccc(OC)c(CC(=O)C(=O)CCCCO)c1.
What is the InChIKey of 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione?
The InChIKey is DBCYTNAHFQNUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O5/c1-19-12-6-7-15(20-2)11(9-12)10-14(18)13(17)5-3-4-8-16/h6-7,9,16H,3-5,8,10H2,1-2H3.
What are the key properties of 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione?
1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione has a molecular weight of 280.32 g/mol, XLogP of 1.55, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethoxyphenyl)-7-hydroxyheptane-2,3-dione is sourced from PubChem (CID 69125375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).