3-(4-methoxybenzoyl)heptane-2,6-dione

C15H18O4 — CID 102137201

IUPAC3-(4-methoxybenzoyl)heptane-2,6-dione
SMILESCOc1ccc(C(=O)C(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C15H18O4/c1-10(16)4-9-14(11(2)17)15(18)12-5-7-13(19-3)8-6-12/h5-8,14H,4,9H2,1-3H3
InChIKeyYUXBZJCZGUNOQE-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.45
Rot. Bonds7

About 3-(4-methoxybenzoyl)heptane-2,6-dione

3-(4-methoxybenzoyl)heptane-2,6-dione (PubChem CID 102137201) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3-(4-methoxybenzoyl)heptane-2,6-dione.

Molecular Properties

Compound Name3-(4-methoxybenzoyl)heptane-2,6-dione
PubChem CID102137201
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name3-(4-methoxybenzoyl)heptane-2,6-dione
SMILESCOc1ccc(C(=O)C(CCC(C)=O)C(C)=O)cc1
InChIInChI=1S/C15H18O4/c1-10(16)4-9-14(11(2)17)15(18)12-5-7-13(19-3)8-6-12/h5-8,14H,4,9H2,1-3H3
InChIKeyYUXBZJCZGUNOQE-UHFFFAOYSA-N
XLogP2.45
TPSA60.44 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 ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-(4-methoxybenzoyl)heptane-2,6-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

2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
4-chloro-5-(4-methoxyphenyl)-5-oxopentanoic acid
CID 112510611
2-(4-methoxybenzoyl)-4-oxopentanenitrile
CID 178031492
2,2-difluoro-1-(4-methoxyphenyl)ethanone
CID 11593558
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
ethyl (2R)-3-(4-methoxyphenyl)-2-methyl-3-oxopropanoate
CID 97035569
(2R)-2-amino-1-(4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 54567584
2-ethyl-1-(4-methoxyphenyl)pentan-1-one
CID 122369816
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
sodium;2,2-dihydroxy-1-(4-methoxyphenyl)ethanone;hydride
CID 173420090

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxybenzoyl)heptane-2,6-dione?
The IUPAC name of 3-(4-methoxybenzoyl)heptane-2,6-dione (CID 102137201) is 3-(4-methoxybenzoyl)heptane-2,6-dione.
What is the SMILES notation for 3-(4-methoxybenzoyl)heptane-2,6-dione?
The canonical SMILES for 3-(4-methoxybenzoyl)heptane-2,6-dione is COc1ccc(C(=O)C(CCC(C)=O)C(C)=O)cc1.
What is the InChIKey of 3-(4-methoxybenzoyl)heptane-2,6-dione?
The InChIKey is YUXBZJCZGUNOQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O4/c1-10(16)4-9-14(11(2)17)15(18)12-5-7-13(19-3)8-6-12/h5-8,14H,4,9H2,1-3H3.
What are the key properties of 3-(4-methoxybenzoyl)heptane-2,6-dione?
3-(4-methoxybenzoyl)heptane-2,6-dione has a molecular weight of 262.31 g/mol, XLogP of 2.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxybenzoyl)heptane-2,6-dione is sourced from PubChem (CID 102137201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).