formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

C13H25NO3 — CID 169218835

IUPACformaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC=O.CC(C)=CCCC(=O)N1CCCC1.CO
InChIInChI=1S/C11H19NO.CH4O.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2*1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1H2
InChIKeyRZBHARPSNRTAKK-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.78
Rot. Bonds3

About formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (PubChem CID 169218835) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.

Molecular Properties

Compound Nameformaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
PubChem CID169218835
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameformaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC=O.CC(C)=CCCC(=O)N1CCCC1.CO
InChIInChI=1S/C11H19NO.CH4O.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2*1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1H2
InChIKeyRZBHARPSNRTAKK-UHFFFAOYSA-N
XLogP1.78
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The IUPAC name of formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (CID 169218835) is formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.
What is the SMILES notation for formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The canonical SMILES for formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is C=O.CC(C)=CCCC(=O)N1CCCC1.CO.
What is the InChIKey of formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The InChIKey is RZBHARPSNRTAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.CH4O.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;2*1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1H2.
What are the key properties of formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one has a molecular weight of 243.35 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;methanol;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is sourced from PubChem (CID 169218835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).