(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde

C16H23NO2 — CID 143012003

IUPAC(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde
SMILESC=CC=CC(C=C)CC1C[C@@H](C=O)N(C(=O)CC)C1
InChIInChI=1S/C16H23NO2/c1-4-7-8-13(5-2)9-14-10-15(12-18)17(11-14)16(19)6-3/h4-5,7-8,12-15H,1-2,6,9-11H2,3H3/t13?,14?,15-/m0/s1
InChIKeyGJRVDSHFGVRVKB-NRXISQOPSA-N
MW261.37 g/mol
LogP2.75
Rot. Bonds7

About (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde

(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde (PubChem CID 143012003) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde.

Molecular Properties

Compound Name(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde
PubChem CID143012003
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde
SMILESC=CC=CC(C=C)CC1C[C@@H](C=O)N(C(=O)CC)C1
InChIInChI=1S/C16H23NO2/c1-4-7-8-13(5-2)9-14-10-15(12-18)17(11-14)16(19)6-3/h4-5,7-8,12-15H,1-2,6,9-11H2,3H3/t13?,14?,15-/m0/s1
InChIKeyGJRVDSHFGVRVKB-NRXISQOPSA-N
XLogP2.75
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.75
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-[1-[4-(6,7-dimethyl-2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)butanoyl]piperidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 54335211
(2S)-1-[(2S)-1-[2-(2,3,4,9-tetrahydro-1H-benzo[7]annulen-3-yl)acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbaldehyde
CID 88142689
1-[2-[Cyclopropylmethyl(ethyl)amino]-3-methylnona-5,7-dienoyl]pyrrolidine-2-carbaldehyde
CID 91457342
(2S)-1-[(9Z,12Z)-octadeca-9,12-dienoyl]pyrrolidine-2-carbaldehyde
CID 135254971
1-Non-8-enoyl-4-propylpyrrolidine-2-carbaldehyde
CID 142886415
2-[4-methyl-1-[(Z)-10-methylundec-8-enoyl]pyrrolidin-2-yl]-2-oxoacetaldehyde
CID 144156681
4-(2-Cyclohexa-1,5-dien-1-ylethyl)-1-methylpyrrolidine-2-carbaldehyde
CID 153353304
1-[2-cyclopentyl-2-[4-ethenyl-5-oxo-3-[(Z)-prop-1-enyl]-2H-pyrrol-1-yl]acetyl]pyrrolidine-2-carbaldehyde
CID 153544544
(3S,8Z,10aR)-7,7-dimethyl-5-oxo-1,2,3,6,10,10a-hexahydropyrrolo[1,2-a]azocine-3-carbaldehyde
CID 178086243

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde?
The IUPAC name of (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde (CID 143012003) is (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde.
What is the SMILES notation for (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde?
The canonical SMILES for (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde is C=CC=CC(C=C)CC1C[C@@H](C=O)N(C(=O)CC)C1.
What is the InChIKey of (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde?
The InChIKey is GJRVDSHFGVRVKB-NRXISQOPSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-7-8-13(5-2)9-14-10-15(12-18)17(11-14)16(19)6-3/h4-5,7-8,12-15H,1-2,6,9-11H2,3H3/t13?,14?,15-/m0/s1.
What are the key properties of (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde?
(2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde has a molecular weight of 261.37 g/mol, XLogP of 2.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2-ethenylhexa-3,5-dienyl)-1-propanoylpyrrolidine-2-carbaldehyde is sourced from PubChem (CID 143012003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).