1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one

C15H20O3 — CID 66045753

IUPAC1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O3/c1-5-11(2)8-13(16)9-12-6-7-14(17-3)15(10-12)18-4/h6-7,10H,2,5,8-9H2,1,3-4H3
InChIKeyPYFVNGMLISKVBP-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.17
Rot. Bonds7

About 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one

1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one (PubChem CID 66045753) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
PubChem CID66045753
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one
SMILESC=C(CC)CC(=O)Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C15H20O3/c1-5-11(2)8-13(16)9-12-6-7-14(17-3)15(10-12)18-4/h6-7,10H,2,5,8-9H2,1,3-4H3
InChIKeyPYFVNGMLISKVBP-UHFFFAOYSA-N
XLogP3.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3,4-dimethoxyphenyl)heptan-2-one
CID 61056663
1-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 60864985
CID 89042116
CID 89042116
methyl 3-(3,4-dimethoxyphenyl)-2-oxopropanoate
CID 15852024
N-[2-[(2-chloroacetyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 108575225
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]-2-ethylbutanamide
CID 108542599
1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
N'-acetyl-2-(3,4-dimethoxyphenyl)acetohydrazide
CID 799227
1-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)propan-2-one
CID 39433553
N-[2-[[2-(3,4-dimethoxyphenyl)acetyl]amino]ethyl]prop-2-enamide
CID 102464836
1-(3,4-dimethoxyphenyl)-4-hydroxybutane-2,3-dione
CID 69126114
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one (CID 66045753) is 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one is C=C(CC)CC(=O)Cc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one?
The InChIKey is PYFVNGMLISKVBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-5-11(2)8-13(16)9-12-6-7-14(17-3)15(10-12)18-4/h6-7,10H,2,5,8-9H2,1,3-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one?
1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one has a molecular weight of 248.32 g/mol, XLogP of 3.17, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4-methylidenehexan-2-one is sourced from PubChem (CID 66045753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).