3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal

C15H25NO — CID 141127521

IUPAC3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
SMILESC/C=C\C=C(/C)[C@H](C)N1CCC(CCC=O)C1
InChIInChI=1S/C15H25NO/c1-4-5-7-13(2)14(3)16-10-9-15(12-16)8-6-11-17/h4-5,7,11,14-15H,6,8-10,12H2,1-3H3/b5-4-,13-7+/t14-,15?/m0/s1
InChIKeyRKZXBHDCIGIJCA-ANZURRLUSA-N
MW235.37 g/mol
LogP3.20
Rot. Bonds6

About 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal

3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal (PubChem CID 141127521) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal.

Molecular Properties

Compound Name3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
PubChem CID141127521
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal
SMILESC/C=C\C=C(/C)[C@H](C)N1CCC(CCC=O)C1
InChIInChI=1S/C15H25NO/c1-4-5-7-13(2)14(3)16-10-9-15(12-16)8-6-11-17/h4-5,7,11,14-15H,6,8-10,12H2,1-3H3/b5-4-,13-7+/t14-,15?/m0/s1
InChIKeyRKZXBHDCIGIJCA-ANZURRLUSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3,3a,4,6a-tetrahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 89891536
7-Methyl-3-(pyrrolidin-1-ylmethyl)cyclohepta-2,4-diene-1-carbaldehyde
CID 91272698
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde;hydrate
CID 142045458
4-(Cyclohexa-1,5-dien-1-ylmethyl)-1-methylpyrrolidine-3-carbaldehyde
CID 143394042
(5E)-4-[[bis(2-methylbutan-2-yl)amino]methyl]-5-[(Z)-prop-1-enyl]octa-5,7-dienal
CID 144956501
(3S)-3-[(3-ethenyl-5-methylidene-2H-pyrrol-1-yl)methyl]-5-methylhexanal
CID 163796001
(7Z,9Z)-10,12-dimethyl-14-[methyl(propan-2-yl)amino]tetradeca-7,9-dienal
CID 174095582
4,4-Dimethyl-6-methylidene-5-(pyrrolidin-1-ylmethyl)cyclohex-2-ene-1-carbaldehyde
CID 174375464
4,4-Dimethyl-6-methylidene-5-pyrrolidin-1-ylcyclohex-2-ene-1-carbaldehyde
CID 174387974
3-(1-Propan-2-ylpyrrolidin-3-yl)but-3-enal
CID 117268240
3-Cyclohexa-1,5-dien-1-yl-1-methylpyrrolidine-2-carbaldehyde
CID 142045459
3-[[1-Cyclohepta-1,4,6-trien-1-ylethyl(methyl)amino]methyl]-5-methylheptanal
CID 143715220

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal?
The IUPAC name of 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal (CID 141127521) is 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal.
What is the SMILES notation for 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal?
The canonical SMILES for 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal is C/C=C\C=C(/C)[C@H](C)N1CCC(CCC=O)C1.
What is the InChIKey of 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal?
The InChIKey is RKZXBHDCIGIJCA-ANZURRLUSA-N. The full InChI is InChI=1S/C15H25NO/c1-4-5-7-13(2)14(3)16-10-9-15(12-16)8-6-11-17/h4-5,7,11,14-15H,6,8-10,12H2,1-3H3/b5-4-,13-7+/t14-,15?/m0/s1.
What are the key properties of 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal?
3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal has a molecular weight of 235.37 g/mol, XLogP of 3.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2S,3E,5Z)-3-methylhepta-3,5-dien-2-yl]pyrrolidin-3-yl]propanal is sourced from PubChem (CID 141127521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).