1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde

C20H33NO — CID 174437906

IUPAC1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1CCCC1C=O
InChIInChI=1S/C20H33NO/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-15-21-14-7-12-20(21)16-22/h8,10,13,16,20H,5-7,9,11-12,14-15H2,1-4H3
InChIKeyLCTDMAMMVUOUNQ-UHFFFAOYSA-N
MW303.49 g/mol
LogP5.07
Rot. Bonds9

About 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde

1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde (PubChem CID 174437906) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde
PubChem CID174437906
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde
SMILESCC(C)=CCCC(C)=CCCC(C)=CCN1CCCC1C=O
InChIInChI=1S/C20H33NO/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-15-21-14-7-12-20(21)16-22/h8,10,13,16,20H,5-7,9,11-12,14-15H2,1-4H3
InChIKeyLCTDMAMMVUOUNQ-UHFFFAOYSA-N
XLogP5.07
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 14729396
CID 14729396
butane;(3Z)-3-ethylidenepyrrolidine-2-carbaldehyde
CID 88478377
(2S)-1-[(E)-hex-3-enyl]pyrrolidine-2-carbaldehyde
CID 88881926
(2S)-1-[(E)-2-ethylpent-2-enyl]pyrrolidine-2-carbaldehyde
CID 121274865
1-[(E)-6,6-dimethylhept-3-en-4-yl]-4,4-dimethylpyrrolidine-2-carbaldehyde
CID 130312631
(2S)-1-methyl-4-methylidenepyrrolidine-2-carbaldehyde
CID 131977443
1-(Cyclohexa-1,5-dien-1-ylmethyl)pyrrolidine-2-carbaldehyde
CID 142850896
(2S)-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)pyrrolidine-2-carbaldehyde
CID 171439296
1-[(2E)-3,7-dimethylocta-2,6-dienyl]pyrrolidine-2-carbaldehyde
CID 174556207
(2R)-1-(2-cyclopropylideneethyl)pyrrolidine-2-carbaldehyde
CID 10702200
1-(4-Methylpent-3-enyl)pyrrolidine-2-carbaldehyde
CID 21598218
(S)-1-(2-Cyclopropylideneethyl)pyrrolidine-2-carbaldehyde
CID 45115948

Frequently Asked Questions

What is the IUPAC name of 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde?
The IUPAC name of 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde (CID 174437906) is 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde.
What is the SMILES notation for 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde?
The canonical SMILES for 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde is CC(C)=CCCC(C)=CCCC(C)=CCN1CCCC1C=O.
What is the InChIKey of 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde?
The InChIKey is LCTDMAMMVUOUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-17(2)8-5-9-18(3)10-6-11-19(4)13-15-21-14-7-12-20(21)16-22/h8,10,13,16,20H,5-7,9,11-12,14-15H2,1-4H3.
What are the key properties of 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde?
1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde has a molecular weight of 303.49 g/mol, XLogP of 5.07, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,7,11-trimethyldodeca-2,6,10-trienyl)pyrrolidine-2-carbaldehyde is sourced from PubChem (CID 174437906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).