8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one

C12H17NO2 — CID 131350954

IUPAC8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESCCCC(=O)C1=CCCN2C(=O)CCC12
InChIInChI=1S/C12H17NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10H,2-4,6-8H2,1H3
InChIKeyCUGKVJDSCGVACK-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.68
Rot. Bonds3

About 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one

8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 131350954) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one
PubChem CID131350954
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESCCCC(=O)C1=CCCN2C(=O)CCC12
InChIInChI=1S/C12H17NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10H,2-4,6-8H2,1H3
InChIKeyCUGKVJDSCGVACK-UHFFFAOYSA-N
XLogP1.68
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one (CID 131350954) is 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one is CCCC(=O)C1=CCCN2C(=O)CCC12.
What is the InChIKey of 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is CUGKVJDSCGVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10H,2-4,6-8H2,1H3.
What are the key properties of 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 207.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butanoyl-2,5,6,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 131350954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).