ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one

C15H29NO3 — CID 169218890

IUPACethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESCC.CC(C)=CCCC(=O)N1CCCC1.COC=O
InChIInChI=1S/C11H19NO.C2H4O2.C2H6/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-4-2-3;1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1-2H3
InChIKeyLBJUSYTZALYCEQ-UHFFFAOYSA-N
MW271.40 g/mol
LogP3.17
Rot. Bonds4

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

ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (PubChem CID 169218890) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.

Molecular Properties

Compound Nameethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
PubChem CID169218890
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one
SMILESCC.CC(C)=CCCC(=O)N1CCCC1.COC=O
InChIInChI=1S/C11H19NO.C2H4O2.C2H6/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-4-2-3;1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1-2H3
InChIKeyLBJUSYTZALYCEQ-UHFFFAOYSA-N
XLogP3.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.17
H-Bond Donors ≤ 50
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 ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The IUPAC name of ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one (CID 169218890) is ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one.
What is the SMILES notation for ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The canonical SMILES for ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is CC.CC(C)=CCCC(=O)N1CCCC1.COC=O.
What is the InChIKey of ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
The InChIKey is LBJUSYTZALYCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO.C2H4O2.C2H6/c1-10(2)6-5-7-11(13)12-8-3-4-9-12;1-4-2-3;1-2/h6H,3-5,7-9H2,1-2H3;2H,1H3;1-2H3.
What are the key properties of ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one?
ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one has a molecular weight of 271.40 g/mol, XLogP of 3.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl formate;5-methyl-1-pyrrolidin-1-ylhex-4-en-1-one is sourced from PubChem (CID 169218890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).