1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone

C13H18O4 — CID 112568355

IUPAC1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
SMILESCOCC(O)COc1ccc(C(C)=O)cc1C
InChIInChI=1S/C13H18O4/c1-9-6-11(10(2)14)4-5-13(9)17-8-12(15)7-16-3/h4-6,12,15H,7-8H2,1-3H3
InChIKeyRACKMHFIRHKNDO-UHFFFAOYSA-N
MW238.28 g/mol
LogP1.58
Rot. Bonds6

About 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone

1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone (PubChem CID 112568355) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
PubChem CID112568355
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone
SMILESCOCC(O)COc1ccc(C(C)=O)cc1C
InChIInChI=1S/C13H18O4/c1-9-6-11(10(2)14)4-5-13(9)17-8-12(15)7-16-3/h4-6,12,15H,7-8H2,1-3H3
InChIKeyRACKMHFIRHKNDO-UHFFFAOYSA-N
XLogP1.58
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-hydroxy-3-propan-2-yloxypropoxy)-3-methylphenyl]ethanone
CID 112705150
1-[3-methyl-4-(3-methylbutoxy)phenyl]ethanone
CID 91636342
3-(2-hydroxy-3-methoxypropoxy)-4-methoxybenzoic acid
CID 63928404
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437
3-ethoxy-4-(2-hydroxy-3-methoxypropoxy)benzoic acid
CID 63928186
1-[4-(3-ethenoxypropoxy)-3-methylphenyl]ethanone;methane
CID 158045693
1-[3-chloro-4-(3-ethoxy-2-hydroxypropoxy)phenyl]ethanone
CID 113389865
2-(4-acetyl-2-methylphenoxy)-N-(3-methoxypropyl)acetamide
CID 115610415
4-(2-methoxyethoxy)-3-methylbenzoic acid
CID 58551370
4-(4-acetyl-2-methylphenoxy)-N-methylbutanamide
CID 113386950
1-[3-methyl-4-[4-(2,3,4,5,6-pentafluorophenoxy)butoxy]phenyl]ethanone
CID 91053789
1-[4-bromo-2-(2-hydroxy-3-methoxypropoxy)phenyl]ethanone
CID 103931759

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone?
The IUPAC name of 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone (CID 112568355) is 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone?
The canonical SMILES for 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone is COCC(O)COc1ccc(C(C)=O)cc1C.
What is the InChIKey of 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone?
The InChIKey is RACKMHFIRHKNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-9-6-11(10(2)14)4-5-13(9)17-8-12(15)7-16-3/h4-6,12,15H,7-8H2,1-3H3.
What are the key properties of 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone?
1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone has a molecular weight of 238.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxy-3-methoxypropoxy)-3-methylphenyl]ethanone is sourced from PubChem (CID 112568355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).