1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal

C15H25NO2 — CID 143971276

IUPAC1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal
SMILESC/C=C\C=C/CCC=O.CC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C8H12O.C7H13NO/c1-2-3-4-5-6-7-8-9;1-6(9)7-4-3-5-8(7)2/h2-5,8H,6-7H2,1H3;7H,3-5H2,1-2H3/b3-2-,5-4-;/t;7-/m.0/s1
InChIKeyIQUXPPPEZVPCLJ-VXAKVOHUSA-N
MW251.37 g/mol
LogP2.77
Rot. Bonds5

About 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal

1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal (PubChem CID 143971276) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal.

Molecular Properties

Compound Name1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal
PubChem CID143971276
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal
SMILESC/C=C\C=C/CCC=O.CC(=O)[C@@H]1CCCN1C
InChIInChI=1S/C8H12O.C7H13NO/c1-2-3-4-5-6-7-8-9;1-6(9)7-4-3-5-8(7)2/h2-5,8H,6-7H2,1H3;7H,3-5H2,1-2H3/b3-2-,5-4-;/t;7-/m.0/s1
InChIKeyIQUXPPPEZVPCLJ-VXAKVOHUSA-N
XLogP2.77
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-1-[(E)-hex-3-enyl]pyrrolidine-2-carbaldehyde
CID 88881926
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
CID 142045459

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal?
The IUPAC name of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal (CID 143971276) is 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal.
What is the SMILES notation for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal?
The canonical SMILES for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal is C/C=C\C=C/CCC=O.CC(=O)[C@@H]1CCCN1C.
What is the InChIKey of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal?
The InChIKey is IQUXPPPEZVPCLJ-VXAKVOHUSA-N. The full InChI is InChI=1S/C8H12O.C7H13NO/c1-2-3-4-5-6-7-8-9;1-6(9)7-4-3-5-8(7)2/h2-5,8H,6-7H2,1H3;7H,3-5H2,1-2H3/b3-2-,5-4-;/t;7-/m.0/s1.
What are the key properties of 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal?
1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal has a molecular weight of 251.37 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-methylpyrrolidin-2-yl]ethanone;(4Z,6Z)-octa-4,6-dienal is sourced from PubChem (CID 143971276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).