formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate

C20H28O5 — CID 142118213

IUPACformaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate
SMILESC=O.CCC.O.O=Cc1ccc(OCCc2ccccc2)c(CO)c1
InChIInChI=1S/C16H16O3.C3H8.CH2O.H2O/c17-11-14-6-7-16(15(10-14)12-18)19-9-8-13-4-2-1-3-5-13;1-3-2;1-2;/h1-7,10-11,18H,8-9,12H2;3H2,1-2H3;1H2;1H2
InChIKeySUIAGOHWMJQUCN-UHFFFAOYSA-N
MW348.44 g/mol
LogP3.02
Rot. Bonds6

About formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate

formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate (PubChem CID 142118213) has the molecular formula C20H28O5 and a molecular weight of 348.44 g/mol. Its IUPAC name is formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate.

Molecular Properties

Compound Nameformaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate
PubChem CID142118213
Molecular FormulaC20H28O5
Molecular Weight348.44 g/mol
Exact Mass348.19
IUPAC Nameformaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate
SMILESC=O.CCC.O.O=Cc1ccc(OCCc2ccccc2)c(CO)c1
InChIInChI=1S/C16H16O3.C3H8.CH2O.H2O/c17-11-14-6-7-16(15(10-14)12-18)19-9-8-13-4-2-1-3-5-13;1-3-2;1-2;/h1-7,10-11,18H,8-9,12H2;3H2,1-2H3;1H2;1H2
InChIKeySUIAGOHWMJQUCN-UHFFFAOYSA-N
XLogP3.02
TPSA95.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-formyl-2-(hydroxymethyl)phenoxy]butanoic acid
CID 58061615
3-benzyl-4-prop-2-enoxybenzaldehyde
CID 130337135
2-(2-phenylethoxy)naphthalene-1-carbaldehyde
CID 22687262
3-fluoro-4-(4-phenylbutoxy)benzaldehyde
CID 107689474
3-[[benzyl(ethyl)amino]methyl]-4-phenylmethoxybenzaldehyde
CID 22716790
[5-chloro-2-(3-phenylpropoxy)phenyl]methanol
CID 43324882
3-bromo-4-(5-phenylpentoxy)benzaldehyde
CID 87319543
4-ethoxy-3-ethylbenzaldehyde
CID 53410104
[3-methoxy-4-(2-phenylethoxy)phenyl]methanol
CID 28562144
5-phenyl-2-(2-phenylethoxy)benzaldehyde
CID 54795068
3-[(benzylamino)methyl]-4-phenylmethoxybenzaldehyde
CID 139985120
5-butan-2-yl-2-(2-phenylethoxy)benzaldehyde
CID 54795214

Frequently Asked Questions

What is the IUPAC name of formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate?
The IUPAC name of formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate (CID 142118213) is formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate.
What is the SMILES notation for formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate?
The canonical SMILES for formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate is C=O.CCC.O.O=Cc1ccc(OCCc2ccccc2)c(CO)c1.
What is the InChIKey of formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate?
The InChIKey is SUIAGOHWMJQUCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3.C3H8.CH2O.H2O/c17-11-14-6-7-16(15(10-14)12-18)19-9-8-13-4-2-1-3-5-13;1-3-2;1-2;/h1-7,10-11,18H,8-9,12H2;3H2,1-2H3;1H2;1H2.
What are the key properties of formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate?
formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate has a molecular weight of 348.44 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;3-(hydroxymethyl)-4-(2-phenylethoxy)benzaldehyde;propane;hydrate is sourced from PubChem (CID 142118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).