8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one

C12H19NO2 — CID 121001969

IUPAC8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESCCCC(O)C1=CCCN2C(=O)CCC12
InChIInChI=1S/C12H19NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10-11,14H,2-4,6-8H2,1H3
InChIKeyAGNLEZVTDFTMQK-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds3

About 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one

8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (PubChem CID 121001969) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.

Molecular Properties

Compound Name8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
PubChem CID121001969
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one
SMILESCCCC(O)C1=CCCN2C(=O)CCC12
InChIInChI=1S/C12H19NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10-11,14H,2-4,6-8H2,1H3
InChIKeyAGNLEZVTDFTMQK-UHFFFAOYSA-N
XLogP1.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(5S)-1-[(E)-2-bromonon-2-enyl]-5-(3-hydroxyprop-1-en-2-yl)pyrrolidin-2-one
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CID 21854875
1-[(Z)-hept-2-enyl]-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
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1-[(3R)-3-hydroxyheptyl]-5-[(4Z)-4-[(Z)-prop-1-enyl]hepta-4,6-dienyl]pyrrolidin-2-one
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1-hept-2-enyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
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(5R)-1-ethyl-5-[(E,3S)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 141060670
(5R)-1-but-2-enyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 141060676
(5R)-1-[(Z)-but-2-enyl]-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one
CID 141060677
buta-1,3-diene;1-ethyl-5-[(E)-3-hydroxyoct-1-enyl]pyrrolidin-2-one;prop-1-ene
CID 142840946

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The IUPAC name of 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one (CID 121001969) is 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one.
What is the SMILES notation for 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The canonical SMILES for 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is CCCC(O)C1=CCCN2C(=O)CCC12.
What is the InChIKey of 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
The InChIKey is AGNLEZVTDFTMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-2-4-11(14)9-5-3-8-13-10(9)6-7-12(13)15/h5,10-11,14H,2-4,6-8H2,1H3.
What are the key properties of 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one?
8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one has a molecular weight of 209.29 g/mol, XLogP of 1.47, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxybutyl)-2,5,6,8a-tetrahydro-1H-indolizin-3-one is sourced from PubChem (CID 121001969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).