acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane

C10H23NO — CID 143696476

IUPACacetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane
SMILESCC.CC=O.C[C@@H]1CNC[C@@H]1C
InChIInChI=1S/C6H13N.C2H4O.C2H6/c1-5-3-7-4-6(5)2;1-2-3;1-2/h5-7H,3-4H2,1-2H3;2H,1H3;1-2H3/t5-,6+;;
InChIKeyKDLFGYDZXOZGCS-RUTFAPCESA-N
MW173.30 g/mol
LogP2.09
Rot. Bonds

About acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane

acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane (PubChem CID 143696476) has the molecular formula C10H23NO and a molecular weight of 173.30 g/mol. Its IUPAC name is acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane.

Molecular Properties

Compound Nameacetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane
PubChem CID143696476
Molecular FormulaC10H23NO
Molecular Weight173.30 g/mol
Exact Mass173.18
IUPAC Nameacetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane
SMILESCC.CC=O.C[C@@H]1CNC[C@@H]1C
InChIInChI=1S/C6H13N.C2H4O.C2H6/c1-5-3-7-4-6(5)2;1-2-3;1-2/h5-7H,3-4H2,1-2H3;2H,1H3;1-2H3/t5-,6+;;
InChIKeyKDLFGYDZXOZGCS-RUTFAPCESA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethylpiperidin-4-ol;ethane
CID 176666809
ethane;3-methylazetidine
CID 90730870
ethane;(4S)-3-fluoro-4-methylpyrrolidine
CID 177212529
(3R,4S)-4-methylpyrrolidin-3-amine;dihydrochloride
CID 25178690
ethane;3-fluoro-4-methylpyrrolidine
CID 144862770
acetaldehyde;piperazine
CID 142151556
[(3R,5S)-3,5-dimethylpiperidin-4-yl]methanol
CID 176666690
3,5-dimethylpiperidin-4-amine
CID 10171243
(2S)-2,6-dimethylpiperazine-1-carbaldehyde
CID 143975472
(3S,4S)-3-fluoro-4-methylpyrrolidine
CID 118447015
acetaldehyde;ethane;methane
CID 159605506
(3S,4S)-4-methylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122163647

Frequently Asked Questions

What is the IUPAC name of acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane?
The IUPAC name of acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane (CID 143696476) is acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane.
What is the SMILES notation for acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane?
The canonical SMILES for acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane is CC.CC=O.C[C@@H]1CNC[C@@H]1C.
What is the InChIKey of acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane?
The InChIKey is KDLFGYDZXOZGCS-RUTFAPCESA-N. The full InChI is InChI=1S/C6H13N.C2H4O.C2H6/c1-5-3-7-4-6(5)2;1-2-3;1-2/h5-7H,3-4H2,1-2H3;2H,1H3;1-2H3/t5-,6+;;.
What are the key properties of acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane?
acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane has a molecular weight of 173.30 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;(3S,4R)-3,4-dimethylpyrrolidine;ethane is sourced from PubChem (CID 143696476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).