3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol

C12H21NO — CID 694737

IUPAC3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol
SMILESCCC(O)(C#CCN1CCCC1)CC
InChIInChI=1S/C12H21NO/c1-3-12(14,4-2)8-7-11-13-9-5-6-10-13/h14H,3-6,9-11H2,1-2H3
InChIKeyUMTZZSAHTPUJIW-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.64
Rot. Bonds3

About 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol

3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol (PubChem CID 694737) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol.

Molecular Properties

Compound Name3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol
PubChem CID694737
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol
SMILESCCC(O)(C#CCN1CCCC1)CC
InChIInChI=1S/C12H21NO/c1-3-12(14,4-2)8-7-11-13-9-5-6-10-13/h14H,3-6,9-11H2,1-2H3
InChIKeyUMTZZSAHTPUJIW-UHFFFAOYSA-N
XLogP1.64
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol?
The IUPAC name of 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol (CID 694737) is 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol.
What is the SMILES notation for 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol?
The canonical SMILES for 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol is CCC(O)(C#CCN1CCCC1)CC.
What is the InChIKey of 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol?
The InChIKey is UMTZZSAHTPUJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-3-12(14,4-2)8-7-11-13-9-5-6-10-13/h14H,3-6,9-11H2,1-2H3.
What are the key properties of 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol?
3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol has a molecular weight of 195.31 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-pyrrolidin-1-ylhex-4-yn-3-ol is sourced from PubChem (CID 694737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).