methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide

C8H17NO3 — CID 143137102

IUPACmethanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide
SMILESC=CC[C@@H](C=O)NC(C)=O.CO.[H][H]
InChIInChI=1S/C7H11NO2.CH4O.H2/c1-3-4-7(5-9)8-6(2)10;1-2;/h3,5,7H,1,4H2,2H3,(H,8,10);2H,1H3;1H/t7-;;/m0../s1
InChIKeyDSGZBIKVJGEUQM-KLXURFKVSA-N
MW175.23 g/mol
LogP0.12
Rot. Bonds4

About methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide

methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide (PubChem CID 143137102) has the molecular formula C8H17NO3 and a molecular weight of 175.23 g/mol. Its IUPAC name is methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide.

Molecular Properties

Compound Namemethanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide
PubChem CID143137102
Molecular FormulaC8H17NO3
Molecular Weight175.23 g/mol
Exact Mass175.12
IUPAC Namemethanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide
SMILESC=CC[C@@H](C=O)NC(C)=O.CO.[H][H]
InChIInChI=1S/C7H11NO2.CH4O.H2/c1-3-4-7(5-9)8-6(2)10;1-2;/h3,5,7H,1,4H2,2H3,(H,8,10);2H,1H3;1H/t7-;;/m0../s1
InChIKeyDSGZBIKVJGEUQM-KLXURFKVSA-N
XLogP0.12
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide?
The IUPAC name of methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide (CID 143137102) is methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide.
What is the SMILES notation for methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide?
The canonical SMILES for methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide is C=CC[C@@H](C=O)NC(C)=O.CO.[H][H].
What is the InChIKey of methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide?
The InChIKey is DSGZBIKVJGEUQM-KLXURFKVSA-N. The full InChI is InChI=1S/C7H11NO2.CH4O.H2/c1-3-4-7(5-9)8-6(2)10;1-2;/h3,5,7H,1,4H2,2H3,(H,8,10);2H,1H3;1H/t7-;;/m0../s1.
What are the key properties of methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide?
methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide has a molecular weight of 175.23 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;molecular hydrogen;N-[(2S)-1-oxopent-4-en-2-yl]acetamide is sourced from PubChem (CID 143137102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).