1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one

C14H20O3 — CID 64503586

IUPAC1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)C)cc1OC
InChIInChI=1S/C14H20O3/c1-10(2)12(15)7-5-11-6-8-13(16-3)14(9-11)17-4/h6,8-10H,5,7H2,1-4H3
InChIKeyBXOUTWWWUBFQMA-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.86
Rot. Bonds6

About 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one

1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one (PubChem CID 64503586) has the molecular formula C14H20O3 and a molecular weight of 236.31 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
PubChem CID64503586
Molecular FormulaC14H20O3
Molecular Weight236.31 g/mol
Exact Mass236.14
IUPAC Name1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one
SMILESCOc1ccc(CCC(=O)C(C)C)cc1OC
InChIInChI=1S/C14H20O3/c1-10(2)12(15)7-5-11-6-8-13(16-3)14(9-11)17-4/h6,8-10H,5,7H2,1-4H3
InChIKeyBXOUTWWWUBFQMA-UHFFFAOYSA-N
XLogP2.86
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3,4-dimethoxyphenyl)-3-methylbutan-2-one
CID 22953564
3-(3,4-dimethoxyphenyl)-N-propan-2-ylpropanamide
CID 19220709
3-(3,4-dimethoxyphenyl)propanamide;hydrochloride
CID 70371168
methyl 4-(3,4-dimethoxyphenyl)-2-oxobutanoate
CID 18370867
1-(3,4-dimethoxyphenyl)-3-methylpentan-2-one
CID 61055069
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
4-(4-methoxy-3-propan-2-yloxyphenyl)-2-oxobutanoic acid
CID 82185777
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-3-methylpentanamide
CID 78773055
3-(3,4-dimethoxyphenyl)-N-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]propanamide
CID 46764441
2,3-dimethoxy-5-(4-methyl-3-oxopentyl)benzoyl iodide
CID 166661736
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
1-(3,4-dimethoxyphenyl)-2-methylpentan-3-one
CID 79019340

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one (CID 64503586) is 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one is COc1ccc(CCC(=O)C(C)C)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one?
The InChIKey is BXOUTWWWUBFQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O3/c1-10(2)12(15)7-5-11-6-8-13(16-3)14(9-11)17-4/h6,8-10H,5,7H2,1-4H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one?
1-(3,4-dimethoxyphenyl)-4-methylpentan-3-one has a molecular weight of 236.31 g/mol, XLogP of 2.86, 6 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-methylpentan-3-one is sourced from PubChem (CID 64503586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).