2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde

C14H21O5P — CID 141054477

IUPAC2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde
SMILESCCOP(=O)(OCC)C(C=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H21O5P/c1-5-18-20(17,19-6-2)13(9-15)12-7-10(3)14(16)11(4)8-12/h7-9,13,16H,5-6H2,1-4H3
InChIKeyOELHNLCBNSCHFY-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.52
Rot. Bonds7

About 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde

2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde (PubChem CID 141054477) has the molecular formula C14H21O5P and a molecular weight of 300.29 g/mol. Its IUPAC name is 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde.

Molecular Properties

Compound Name2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde
PubChem CID141054477
Molecular FormulaC14H21O5P
Molecular Weight300.29 g/mol
Exact Mass300.11
IUPAC Name2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde
SMILESCCOP(=O)(OCC)C(C=O)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C14H21O5P/c1-5-18-20(17,19-6-2)13(9-15)12-7-10(3)14(16)11(4)8-12/h7-9,13,16H,5-6H2,1-4H3
InChIKeyOELHNLCBNSCHFY-UHFFFAOYSA-N
XLogP3.52
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-diethoxyphosphoryl-2-pyridin-3-ylethyl)-2,6-dimethylphenol
CID 87871953
2-[(R)-amino(diethoxyphosphoryl)methyl]-4-fluoro-6-methylphenol
CID 171192202
4-(1-diethoxyphosphoryl-2-pyrazin-2-yliminoethyl)-2,6-dimethoxyphenol
CID 91549736
(1R,2S)-1-diethoxyphosphoryl-2-(3-methylphenyl)ethane-1,2-diol
CID 23420875
4-(diethoxyphosphorylmethyl)-2-methoxy-6-methylphenol
CID 57349790
(R)-(4-chloro-3-methylphenyl)-diethoxyphosphorylmethanamine
CID 171192335
4-[1-diethoxyphosphoryl-2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-methoxy-6-methylphenol
CID 87871933
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-fluorophenol
CID 171192048
(R)-(3-bromophenyl)-diethoxyphosphorylmethanol
CID 129391567
4-[1-(4-hydroxy-3,5-dimethylphenyl)butyl]-2,6-dimethylphenol
CID 15570439
pentadecyl 2-(4-hydroxy-3,5-dimethylphenyl)propanoate
CID 141414093
2-tert-butyl-4-diethoxyphosphoryl-6-methylphenol
CID 2385006

Frequently Asked Questions

What is the IUPAC name of 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde?
The IUPAC name of 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde (CID 141054477) is 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde.
What is the SMILES notation for 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde?
The canonical SMILES for 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde is CCOP(=O)(OCC)C(C=O)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde?
The InChIKey is OELHNLCBNSCHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21O5P/c1-5-18-20(17,19-6-2)13(9-15)12-7-10(3)14(16)11(4)8-12/h7-9,13,16H,5-6H2,1-4H3.
What are the key properties of 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde?
2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde has a molecular weight of 300.29 g/mol, XLogP of 3.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diethoxyphosphoryl-2-(4-hydroxy-3,5-dimethylphenyl)acetaldehyde is sourced from PubChem (CID 141054477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).