ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

C16H33NO3 — CID 169218983

IUPACethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC=O.CC.CC(C)=CCCC(=O)N1CCCC1.COC
InChIInChI=1S/C11H19NO.C2H6O.C2H6.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-3-2;2*1-2/h6H,3-5,7-9H2,1-2H3;1-2H3;1-2H3;1H2
InChIKeyQFEMKPBYTUSZNI-UHFFFAOYSA-N
MW287.44 g/mol
LogP3.46
Rot. Bonds3

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

ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (PubChem CID 169218983) has the molecular formula C16H33NO3 and a molecular weight of 287.44 g/mol. Its IUPAC name is ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.

Molecular Properties

Compound Nameethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
PubChem CID169218983
Molecular FormulaC16H33NO3
Molecular Weight287.44 g/mol
Exact Mass287.25
IUPAC Nameethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESC=O.CC.CC(C)=CCCC(=O)N1CCCC1.COC
InChIInChI=1S/C11H19NO.C2H6O.C2H6.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-3-2;2*1-2/h6H,3-5,7-9H2,1-2H3;1-2H3;1-2H3;1H2
InChIKeyQFEMKPBYTUSZNI-UHFFFAOYSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.44
LogP ≤ 53.46
H-Bond Donors ≤ 50
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 ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The IUPAC name of ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (CID 169218983) is ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.
What is the SMILES notation for ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The canonical SMILES for ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is C=O.CC.CC(C)=CCCC(=O)N1CCCC1.COC.
What is the InChIKey of ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The InChIKey is QFEMKPBYTUSZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H6O.C2H6.CH2O/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-3-2;2*1-2/h6H,3-5,7-9H2,1-2H3;1-2H3;1-2H3;1H2.
What are the key properties of ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one has a molecular weight of 287.44 g/mol, XLogP of 3.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;formaldehyde;methoxymethane;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is sourced from PubChem (CID 169218983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).