N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide

C8H16NO5P — CID 155378678

IUPACN-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide
SMILESCOP(=O)(/C=C/C(CO)NC(C)=O)OC
InChIInChI=1S/C8H16NO5P/c1-7(11)9-8(6-10)4-5-15(12,13-2)14-3/h4-5,8,10H,6H2,1-3H3,(H,9,11)/b5-4+
InChIKeyOSQHZECOXAGSCW-SNAWJCMRSA-N
MW237.19 g/mol
LogP0.48
Rot. Bonds6

About N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide

N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide (PubChem CID 155378678) has the molecular formula C8H16NO5P and a molecular weight of 237.19 g/mol. Its IUPAC name is N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide.

Molecular Properties

Compound NameN-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide
PubChem CID155378678
Molecular FormulaC8H16NO5P
Molecular Weight237.19 g/mol
Exact Mass237.08
IUPAC NameN-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide
SMILESCOP(=O)(/C=C/C(CO)NC(C)=O)OC
InChIInChI=1S/C8H16NO5P/c1-7(11)9-8(6-10)4-5-15(12,13-2)14-3/h4-5,8,10H,6H2,1-3H3,(H,9,11)/b5-4+
InChIKeyOSQHZECOXAGSCW-SNAWJCMRSA-N
XLogP0.48
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.19
LogP ≤ 50.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide?
The IUPAC name of N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide (CID 155378678) is N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide.
What is the SMILES notation for N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide?
The canonical SMILES for N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide is COP(=O)(/C=C/C(CO)NC(C)=O)OC.
What is the InChIKey of N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide?
The InChIKey is OSQHZECOXAGSCW-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16NO5P/c1-7(11)9-8(6-10)4-5-15(12,13-2)14-3/h4-5,8,10H,6H2,1-3H3,(H,9,11)/b5-4+.
What are the key properties of N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide?
N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide has a molecular weight of 237.19 g/mol, XLogP of 0.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-dimethoxyphosphoryl-1-hydroxybut-3-en-2-yl]acetamide is sourced from PubChem (CID 155378678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).