2,2-dimethoxy-1-(4-propylphenyl)ethanone

C13H18O3 — CID 79493319

IUPAC2,2-dimethoxy-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)C(OC)OC)cc1
InChIInChI=1S/C13H18O3/c1-4-5-10-6-8-11(9-7-10)12(14)13(15-2)16-3/h6-9,13H,4-5H2,1-3H3
InChIKeyWHNSRRFZGXPFLH-UHFFFAOYSA-N
MW222.28 g/mol
LogP2.44
Rot. Bonds6

About 2,2-dimethoxy-1-(4-propylphenyl)ethanone

2,2-dimethoxy-1-(4-propylphenyl)ethanone (PubChem CID 79493319) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 2,2-dimethoxy-1-(4-propylphenyl)ethanone.

Molecular Properties

Compound Name2,2-dimethoxy-1-(4-propylphenyl)ethanone
PubChem CID79493319
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name2,2-dimethoxy-1-(4-propylphenyl)ethanone
SMILESCCCc1ccc(C(=O)C(OC)OC)cc1
InChIInChI=1S/C13H18O3/c1-4-5-10-6-8-11(9-7-10)12(14)13(15-2)16-3/h6-9,13H,4-5H2,1-3H3
InChIKeyWHNSRRFZGXPFLH-UHFFFAOYSA-N
XLogP2.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-propylphenyl)propan-1-one
CID 14770313
methyl 2,2-dimethyl-3-oxo-3-(4-propylphenyl)propanoate
CID 116919228
methyl 3-(ethylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349363
2-amino-3-hydroxy-1-(4-propylphenyl)propan-1-one
CID 116920613
3-amino-2-methyl-1-(4-propylphenyl)butan-1-one
CID 116612122
methyl 4-(2,2-dimethoxyacetyl)benzoate
CID 22033777
ethane;2-methyl-1-(4-propylphenyl)butan-1-one;molecular hydrogen
CID 156886026
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
ethane;4-propylbenzoic acid
CID 91047964
methyl 3-(cyclopropylamino)-4-oxo-4-(4-propylphenyl)butanoate
CID 82349366
1-(4-ethylphenyl)-2,2-dipropoxyethanone
CID 14761625
cadmium(2+);bis(4-propylbenzoate)
CID 101299923

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethoxy-1-(4-propylphenyl)ethanone?
The IUPAC name of 2,2-dimethoxy-1-(4-propylphenyl)ethanone (CID 79493319) is 2,2-dimethoxy-1-(4-propylphenyl)ethanone.
What is the SMILES notation for 2,2-dimethoxy-1-(4-propylphenyl)ethanone?
The canonical SMILES for 2,2-dimethoxy-1-(4-propylphenyl)ethanone is CCCc1ccc(C(=O)C(OC)OC)cc1.
What is the InChIKey of 2,2-dimethoxy-1-(4-propylphenyl)ethanone?
The InChIKey is WHNSRRFZGXPFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-10-6-8-11(9-7-10)12(14)13(15-2)16-3/h6-9,13H,4-5H2,1-3H3.
What are the key properties of 2,2-dimethoxy-1-(4-propylphenyl)ethanone?
2,2-dimethoxy-1-(4-propylphenyl)ethanone has a molecular weight of 222.28 g/mol, XLogP of 2.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethoxy-1-(4-propylphenyl)ethanone is sourced from PubChem (CID 79493319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).