4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde

C22H32O8 — CID 87710604

IUPAC4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde
SMILESCCO.CCOC(OCC)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O
InChIInChI=1S/C12H18O4.C8H8O3.C2H6O/c1-4-15-12(16-5-2)9-6-7-10(13)11(8-9)14-3;1-11-8-4-6(5-9)2-3-7(8)10;1-2-3/h6-8,12-13H,4-5H2,1-3H3;2-5,10H,1H3;3H,2H2,1H3
InChIKeyZMXTXHZEHRLDKM-UHFFFAOYSA-N
MW424.49 g/mol
LogP3.68
Rot. Bonds8

About 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde

4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde (PubChem CID 87710604) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde
PubChem CID87710604
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde
SMILESCCO.CCOC(OCC)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O
InChIInChI=1S/C12H18O4.C8H8O3.C2H6O/c1-4-15-12(16-5-2)9-6-7-10(13)11(8-9)14-3;1-11-8-4-6(5-9)2-3-7(8)10;1-2-3/h6-8,12-13H,4-5H2,1-3H3;2-5,10H,1H3;3H,2H2,1H3
InChIKeyZMXTXHZEHRLDKM-UHFFFAOYSA-N
XLogP3.68
TPSA114.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 53.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

CID 130345281
CID 130345281
4-hydroxy-3-methoxybenzaldehyde;propane-1,2,3-triol
CID 138752381
1,2-dimethoxybenzene;4-hydroxy-3-methoxybenzaldehyde
CID 175414068
4-[(2R,3R)-1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)butan-2-yl]oxy-3-methoxybenzaldehyde
CID 163996299
3,4-dimethoxybenzaldehyde;4-hydroxy-3-methoxybenzaldehyde
CID 174683420
4-hydroxy-3-methoxybenzaldehyde;sulfuric acid
CID 174785740
4-hydroxy-3-methoxybenzaldehyde;2-methylpropanoic acid
CID 53442983
4-hydroxy-3-methoxybenzaldehyde;3-methylbutanoic acid
CID 134284747
4-hydroxy-3-methoxybenzaldehyde;1,3,5,7-tetrazatricyclo[3.3.1.13,7]decane
CID 139058422
3-[4-[(1S,2R)-2-ethoxy-3-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propoxy]-3-methoxyphenyl]prop-2-enal
CID 162934985
4-ethoxyaniline;4-hydroxy-3-methoxybenzaldehyde;propanoic acid
CID 88605667
furan;4-hydroxy-3-methoxybenzaldehyde
CID 174443799

Frequently Asked Questions

What is the IUPAC name of 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde?
The IUPAC name of 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde (CID 87710604) is 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde.
What is the SMILES notation for 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde?
The canonical SMILES for 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde is CCO.CCOC(OCC)c1ccc(O)c(OC)c1.COc1cc(C=O)ccc1O.
What is the InChIKey of 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde?
The InChIKey is ZMXTXHZEHRLDKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4.C8H8O3.C2H6O/c1-4-15-12(16-5-2)9-6-7-10(13)11(8-9)14-3;1-11-8-4-6(5-9)2-3-7(8)10;1-2-3/h6-8,12-13H,4-5H2,1-3H3;2-5,10H,1H3;3H,2H2,1H3.
What are the key properties of 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde?
4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde has a molecular weight of 424.49 g/mol, XLogP of 3.68, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethoxymethyl)-2-methoxyphenol;ethanol;4-hydroxy-3-methoxybenzaldehyde is sourced from PubChem (CID 87710604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).