4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde

C14H18O6 — CID 175267230

IUPAC4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(O)C(O)CC=O
InChIInChI=1S/C14H18O6/c1-19-14-8-10(9-16)2-3-13(14)20-7-5-12(18)11(17)4-6-15/h2-3,6,8-9,11-12,17-18H,4-5,7H2,1H3
InChIKeyUGICKNXEPAQXCS-UHFFFAOYSA-N
MW282.29 g/mol
LogP0.59
Rot. Bonds9

About 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde

4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde (PubChem CID 175267230) has the molecular formula C14H18O6 and a molecular weight of 282.29 g/mol. Its IUPAC name is 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
PubChem CID175267230
Molecular FormulaC14H18O6
Molecular Weight282.29 g/mol
Exact Mass282.11
IUPAC Name4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCC(O)C(O)CC=O
InChIInChI=1S/C14H18O6/c1-19-14-8-10(9-16)2-3-13(14)20-7-5-12(18)11(17)4-6-15/h2-3,6,8-9,11-12,17-18H,4-5,7H2,1H3
InChIKeyUGICKNXEPAQXCS-UHFFFAOYSA-N
XLogP0.59
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-3-hydroxypropoxy)-3-methoxybenzaldehyde
CID 174439542
4-(3-hydroxypentoxy)-3-methoxybenzaldehyde
CID 174669406
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[(Z)-4-(4-formyl-2-methoxyphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 53375790
4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-methoxybenzaldehyde
CID 123971235
3-methoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzaldehyde
CID 22684618
4-(2-hydroxy-2-phenylethoxy)-3-methoxybenzaldehyde
CID 60884383
methyl 2-(4-formyl-2-methoxyphenoxy)acetate
CID 882523

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde?
The IUPAC name of 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde (CID 175267230) is 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde?
The canonical SMILES for 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCC(O)C(O)CC=O.
What is the InChIKey of 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde?
The InChIKey is UGICKNXEPAQXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O6/c1-19-14-8-10(9-16)2-3-13(14)20-7-5-12(18)11(17)4-6-15/h2-3,6,8-9,11-12,17-18H,4-5,7H2,1H3.
What are the key properties of 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde?
4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde has a molecular weight of 282.29 g/mol, XLogP of 0.59, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydroxy-6-oxohexoxy)-3-methoxybenzaldehyde is sourced from PubChem (CID 175267230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).