1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one

C13H18O5 — CID 21117733

IUPAC1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C13H18O5/c1-17-7-6-13(16)10-2-4-12(5-3-10)18-9-11(15)8-14/h2-5,11,14-15H,6-9H2,1H3
InChIKeySIGPITIHWDZLPI-UHFFFAOYSA-N
MW254.28 g/mol
LogP0.64
Rot. Bonds8

About 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one

1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one (PubChem CID 21117733) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
PubChem CID21117733
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
SMILESCOCCC(=O)c1ccc(OCC(O)CO)cc1
InChIInChI=1S/C13H18O5/c1-17-7-6-13(16)10-2-4-12(5-3-10)18-9-11(15)8-14/h2-5,11,14-15H,6-9H2,1H3
InChIKeySIGPITIHWDZLPI-UHFFFAOYSA-N
XLogP0.64
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-methoxy-1-[4-(2-methylpropoxy)phenyl]propan-1-one
CID 82050414
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
CID 139606541
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
1-[4-(4-ethoxyphenyl)phenyl]-3-methoxypropan-1-one
CID 82053444
3-methoxy-1-(4-phenoxyphenyl)propan-1-one
CID 82051058
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
3-methoxy-1-phenylpropan-1-one
CID 10942788
1-[4-[(2R)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358144
1-[4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-2-methoxyethanone
CID 125358145
3-[4-[1-[4-(2,3-dihydroxypropoxy)phenyl]ethyl]phenoxy]propane-1,2-diol
CID 139630943
4-[2-hydroxy-3-(2-methoxyethylamino)propoxy]benzamide
CID 115475945
2-hydroxy-3-[4-(2-methoxyethoxy)phenoxy]propanoic acid
CID 102149815

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one (CID 21117733) is 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one is COCCC(=O)c1ccc(OCC(O)CO)cc1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one?
The InChIKey is SIGPITIHWDZLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-17-7-6-13(16)10-2-4-12(5-3-10)18-9-11(15)8-14/h2-5,11,14-15H,6-9H2,1H3.
What are the key properties of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one?
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one has a molecular weight of 254.28 g/mol, XLogP of 0.64, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one is sourced from PubChem (CID 21117733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).