1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone

C13H18O4 — CID 60778711

IUPAC1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
SMILESCOCCCOc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C13H18O4/c1-10(14)11-5-6-12(13(9-11)16-3)17-8-4-7-15-2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyMHWCWIUHEOLZCL-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.31
Rot. Bonds7

About 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone

1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone (PubChem CID 60778711) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
PubChem CID60778711
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
SMILESCOCCCOc1ccc(C(C)=O)cc1OC
InChIInChI=1S/C13H18O4/c1-10(14)11-5-6-12(13(9-11)16-3)17-8-4-7-15-2/h5-6,9H,4,7-8H2,1-3H3
InChIKeyMHWCWIUHEOLZCL-UHFFFAOYSA-N
XLogP2.31
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(4-acetyl-2-methoxyphenoxy)hexan-2-one
CID 62029689
1-[3-methoxy-4-(3-methylsulfonylpropoxy)phenyl]ethanone
CID 63191642
3-[2-(4-acetyl-2-methoxyphenoxy)acetyl]oxypropyl 2-(4-acetyl-2-methoxyphenoxy)acetate
CID 24677627
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
1-[3-methoxy-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91376507
1-(3-butoxy-4-methoxyphenyl)ethanone
CID 21189688
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
[4-methoxy-3-(3-methoxypropoxy)benzoyl]chloranium
CID 147794030
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
1-[4-[3-[4-acetyl-2-(trideuteriomethoxy)phenoxy]propoxy]-3-ethoxyphenyl]ethanone
CID 169432690
1-[4-[2-(2,4-dichlorophenoxy)ethoxy]-3-methoxyphenyl]ethanone
CID 112788064

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone?
The IUPAC name of 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone (CID 60778711) is 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone is COCCCOc1ccc(C(C)=O)cc1OC.
What is the InChIKey of 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone?
The InChIKey is MHWCWIUHEOLZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-10(14)11-5-6-12(13(9-11)16-3)17-8-4-7-15-2/h5-6,9H,4,7-8H2,1-3H3.
What are the key properties of 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone?
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone has a molecular weight of 238.28 g/mol, XLogP of 2.31, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone is sourced from PubChem (CID 60778711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).