ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one

C15H31NO — CID 142291069

IUPACethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC.CC.CC.CC#CC(=O)N1CCC(C)C1
InChIInChI=1S/C9H13NO.3C2H6/c1-3-4-9(11)10-6-5-8(2)7-10;3*1-2/h8H,5-7H2,1-2H3;3*1-2H3
InChIKeyBNDUGZLDIFYMQX-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.96
Rot. Bonds

About ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one

ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one (PubChem CID 142291069) has the molecular formula C15H31NO and a molecular weight of 241.42 g/mol. Its IUPAC name is ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Nameethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
PubChem CID142291069
Molecular FormulaC15H31NO
Molecular Weight241.42 g/mol
Exact Mass241.24
IUPAC Nameethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one
SMILESCC.CC.CC.CC#CC(=O)N1CCC(C)C1
InChIInChI=1S/C9H13NO.3C2H6/c1-3-4-9(11)10-6-5-8(2)7-10;3*1-2/h8H,5-7H2,1-2H3;3*1-2H3
InChIKeyBNDUGZLDIFYMQX-UHFFFAOYSA-N
XLogP3.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The IUPAC name of ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one (CID 142291069) is ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one.
What is the SMILES notation for ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The canonical SMILES for ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one is CC.CC.CC.CC#CC(=O)N1CCC(C)C1.
What is the InChIKey of ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
The InChIKey is BNDUGZLDIFYMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.3C2H6/c1-3-4-9(11)10-6-5-8(2)7-10;3*1-2/h8H,5-7H2,1-2H3;3*1-2H3.
What are the key properties of ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one?
ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one has a molecular weight of 241.42 g/mol, XLogP of 3.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(3-methylpyrrolidin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 142291069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).