(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal

C12H17NO — CID 134173341

IUPAC(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal
SMILESC=C(C=O)/C=C\C(=C)CN1CCCC1
InChIInChI=1S/C12H17NO/c1-11(5-6-12(2)10-14)9-13-7-3-4-8-13/h5-6,10H,1-4,7-9H2/b6-5-
InChIKeyFJIHASJJGIHNPB-WAYWQWQTSA-N
MW191.27 g/mol
LogP1.95
Rot. Bonds5

About (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal

(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal (PubChem CID 134173341) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal.

Molecular Properties

Compound Name(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal
PubChem CID134173341
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal
SMILESC=C(C=O)/C=C\C(=C)CN1CCCC1
InChIInChI=1S/C12H17NO/c1-11(5-6-12(2)10-14)9-13-7-3-4-8-13/h5-6,10H,1-4,7-9H2/b6-5-
InChIKeyFJIHASJJGIHNPB-WAYWQWQTSA-N
XLogP1.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(3-methyl-2-methylidenebut-3-enyl)pyrrolidine
CID 153374004
1-[(2E,3Z)-2-ethylidene-5-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)hexa-3,5-dienyl]-1,4,8,11-tetrazacyclotetradecane
CID 138462145
1-[2-(chloromethyl)prop-2-enyl]pyrrolidine
CID 103067565
1-methyl-4-[(3Z)-2-methylidenehexa-3,5-dienyl]piperazine
CID 143176220
2-[4-methyl-1-[(3Z)-2-methylidene-5-pyrrolidin-1-ylhexa-3,5-dienyl]piperidin-4-yl]acetonitrile
CID 145394787
1-[(E)-2-ethylbut-2-enyl]pyrrolidine
CID 70169991
ethane;1-[(3Z,5Z)-5-methyl-2-methylidenehepta-3,5-dienyl]-4-propan-2-ylpiperidine
CID 176983702
2-methylprop-2-enoic acid;2-piperidin-1-ylacetic acid
CID 174941495
1-(4-bromophenyl)-2-(piperidin-1-ylmethyl)prop-2-en-1-one;hydrochloride
CID 12859780
3-(azepan-1-yl)prop-1-en-2-yl-trifluoroboranuide
CID 56655992
1-(2-methyl-3-pyrrolidin-1-ylprop-1-enyl)pyrrolidine
CID 131865391
CID 59303677
CID 59303677

Frequently Asked Questions

What is the IUPAC name of (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal?
The IUPAC name of (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal (CID 134173341) is (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal.
What is the SMILES notation for (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal?
The canonical SMILES for (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal is C=C(C=O)/C=C\C(=C)CN1CCCC1.
What is the InChIKey of (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal?
The InChIKey is FJIHASJJGIHNPB-WAYWQWQTSA-N. The full InChI is InChI=1S/C12H17NO/c1-11(5-6-12(2)10-14)9-13-7-3-4-8-13/h5-6,10H,1-4,7-9H2/b6-5-.
What are the key properties of (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal?
(3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal has a molecular weight of 191.27 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-2-methylidene-5-(pyrrolidin-1-ylmethyl)hexa-3,5-dienal is sourced from PubChem (CID 134173341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).