1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone

C16H24O5 — CID 107263247

IUPAC1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
SMILESCCCCOCC(O)COc1cc(OC)ccc1C(C)=O
InChIInChI=1S/C16H24O5/c1-4-5-8-20-10-13(18)11-21-16-9-14(19-3)6-7-15(16)12(2)17/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3
InChIKeySRMKXWGNFATFQO-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.45
Rot. Bonds10

About 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone

1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone (PubChem CID 107263247) has the molecular formula C16H24O5 and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
PubChem CID107263247
Molecular FormulaC16H24O5
Molecular Weight296.36 g/mol
Exact Mass296.16
IUPAC Name1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone
SMILESCCCCOCC(O)COc1cc(OC)ccc1C(C)=O
InChIInChI=1S/C16H24O5/c1-4-5-8-20-10-13(18)11-21-16-9-14(19-3)6-7-15(16)12(2)17/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3
InChIKeySRMKXWGNFATFQO-UHFFFAOYSA-N
XLogP2.45
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone 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

1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759
1-butoxy-3-[4-(1-hydroxyethyl)-2-methoxyphenoxy]propan-2-ol
CID 107263386
1-[2-(aminomethyl)-5-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988558
1-[4-methoxy-2-(2-propylsulfonylethoxy)phenyl]ethanone
CID 106725008
1-(4-methoxy-2-pentan-3-yloxyphenyl)ethanone
CID 82001376
1-[2-[2-(diethylamino)ethoxy]-4-methoxyphenyl]ethanone
CID 82002145
(2R)-1-butoxy-3-phenoxypropan-2-ol
CID 36688222
3-(3-butoxy-2-hydroxypropoxy)-5-methoxybenzonitrile
CID 107263213
1-(2-butoxy-5-methoxyphenyl)propane-1,2-dione
CID 156703603
ethyl 2-(2-acetyl-5-methoxyphenoxy)propanoate
CID 15267098
1-[2-(aminomethyl)-4-methoxyphenoxy]-3-(2-methoxyethoxy)propan-2-ol
CID 106988442
2-butoxy-5-methoxybenzoic acid
CID 43213162

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The IUPAC name of 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone (CID 107263247) is 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone.
What is the SMILES notation for 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The canonical SMILES for 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone is CCCCOCC(O)COc1cc(OC)ccc1C(C)=O.
What is the InChIKey of 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone?
The InChIKey is SRMKXWGNFATFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O5/c1-4-5-8-20-10-13(18)11-21-16-9-14(19-3)6-7-15(16)12(2)17/h6-7,9,13,18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone?
1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone has a molecular weight of 296.36 g/mol, XLogP of 2.45, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-butoxy-2-hydroxypropoxy)-4-methoxyphenyl]ethanone is sourced from PubChem (CID 107263247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).