ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate

C16H25O4P — CID 102355540

IUPACethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CP(=O)(CC)COCc1ccccc1
InChIInChI=1S/C16H25O4P/c1-4-20-16(17)14(3)12-21(18,5-2)13-19-11-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
InChIKeyGUFUTAXYFHIEKD-UHFFFAOYSA-N
MW312.35 g/mol
LogP3.74
Rot. Bonds9

About ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate

ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate (PubChem CID 102355540) has the molecular formula C16H25O4P and a molecular weight of 312.35 g/mol. Its IUPAC name is ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate
PubChem CID102355540
Molecular FormulaC16H25O4P
Molecular Weight312.35 g/mol
Exact Mass312.15
IUPAC Nameethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate
SMILESCCOC(=O)C(C)CP(=O)(CC)COCc1ccccc1
InChIInChI=1S/C16H25O4P/c1-4-20-16(17)14(3)12-21(18,5-2)13-19-11-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3
InChIKeyGUFUTAXYFHIEKD-UHFFFAOYSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[[phenoxy(phenylmethoxymethyl)phosphoryl]amino]propanoate
CID 131990521
benzyl 3-[2-ethylpentyl(methyl)phosphoryl]-2-methylpropanoate
CID 59035937
ethyl 3-[[(2R)-1-phenylmethoxypropan-2-yl]amino]propanoate
CID 175699812
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
ethyl (2S)-2-methyl-4-oxo-5-phenylpentanoate
CID 146342597
[(2S)-3-ethoxy-2-methyl-3-oxopropyl]-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]phosphinic acid
CID 24828307
3-O-benzyl 1-O-ethyl 2-ethylpropanedioate
CID 57182542
ethyl (2S)-2-(phenylmethoxyamino)propanoate
CID 100999718
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
ethyl 2-hydroxy-6-phenylmethoxyhexanoate
CID 141379360
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate?
The IUPAC name of ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate (CID 102355540) is ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate.
What is the SMILES notation for ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate?
The canonical SMILES for ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate is CCOC(=O)C(C)CP(=O)(CC)COCc1ccccc1.
What is the InChIKey of ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate?
The InChIKey is GUFUTAXYFHIEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25O4P/c1-4-20-16(17)14(3)12-21(18,5-2)13-19-11-15-9-7-6-8-10-15/h6-10,14H,4-5,11-13H2,1-3H3.
What are the key properties of ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate?
ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate has a molecular weight of 312.35 g/mol, XLogP of 3.74, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[ethyl(phenylmethoxymethyl)phosphoryl]-2-methylpropanoate is sourced from PubChem (CID 102355540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).