4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde

C13H16O7 — CID 175050526

IUPAC4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C=O)OCC(O)CO
InChIInChI=1S/C13H16O7/c1-18-12-4-9(5-14)2-3-11(12)20-13(7-16)19-8-10(17)6-15/h2-5,7,10,13,15,17H,6,8H2,1H3
InChIKeyAXKYNPJVUKDNHD-UHFFFAOYSA-N
MW284.26 g/mol
LogP-0.22
Rot. Bonds9

About 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde

4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde (PubChem CID 175050526) has the molecular formula C13H16O7 and a molecular weight of 284.26 g/mol. Its IUPAC name is 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde
PubChem CID175050526
Molecular FormulaC13H16O7
Molecular Weight284.26 g/mol
Exact Mass284.09
IUPAC Name4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OC(C=O)OCC(O)CO
InChIInChI=1S/C13H16O7/c1-18-12-4-9(5-14)2-3-11(12)20-13(7-16)19-8-10(17)6-15/h2-5,7,10,13,15,17H,6,8H2,1H3
InChIKeyAXKYNPJVUKDNHD-UHFFFAOYSA-N
XLogP-0.22
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.26
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydroxypropoxy)-4-methoxybenzaldehyde
CID 82849933
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
4-(3,8-dihydroxy-1-oxooctan-2-yl)oxy-3-methoxybenzaldehyde
CID 175557273
3-[2-hydroxy-3-(1-methoxypropan-2-yloxy)propoxy]-4-methoxybenzaldehyde
CID 106990816
3-[2-methoxy-4-[(Z)-prop-1-enyl]phenoxy]propane-1,2-diol
CID 20839076
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
2-(4-formyl-2-methoxyphenoxy)-N-methylpropanamide
CID 43085549
4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde (CID 175050526) is 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OC(C=O)OCC(O)CO.
What is the InChIKey of 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde?
The InChIKey is AXKYNPJVUKDNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O7/c1-18-12-4-9(5-14)2-3-11(12)20-13(7-16)19-8-10(17)6-15/h2-5,7,10,13,15,17H,6,8H2,1H3.
What are the key properties of 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde?
4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde has a molecular weight of 284.26 g/mol, XLogP of -0.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,3-dihydroxypropoxy)-2-oxoethoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 175050526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).