1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene

C16H25NO2 — CID 145325804

IUPAC1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COC.O=CC1CC2CCCC2N1
InChIInChI=1S/C8H13NO.C8H12O/c10-5-7-4-6-2-1-3-8(6)9-7;1-4-6-8(5-2)7-9-3/h5-9H,1-4H2;4-6H,1-2,7H2,3H3/b;8-6+
InChIKeyCEXYNTYUKDJGSG-ZQGZPJDTSA-N
MW263.38 g/mol
LogP2.65
Rot. Bonds5

About 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene

1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene (PubChem CID 145325804) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene.

Molecular Properties

Compound Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
PubChem CID145325804
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene
SMILESC=C/C=C(\C=C)COC.O=CC1CC2CCCC2N1
InChIInChI=1S/C8H13NO.C8H12O/c10-5-7-4-6-2-1-3-8(6)9-7;1-4-6-8(5-2)7-9-3/h5-9H,1-4H2;4-6H,1-2,7H2,3H3/b;8-6+
InChIKeyCEXYNTYUKDJGSG-ZQGZPJDTSA-N
XLogP2.65
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The IUPAC name of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene (CID 145325804) is 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene.
What is the SMILES notation for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The canonical SMILES for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene is C=C/C=C(\C=C)COC.O=CC1CC2CCCC2N1.
What is the InChIKey of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
The InChIKey is CEXYNTYUKDJGSG-ZQGZPJDTSA-N. The full InChI is InChI=1S/C8H13NO.C8H12O/c10-5-7-4-6-2-1-3-8(6)9-7;1-4-6-8(5-2)7-9-3/h5-9H,1-4H2;4-6H,1-2,7H2,3H3/b;8-6+.
What are the key properties of 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene?
1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene has a molecular weight of 263.38 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carbaldehyde;(3E)-3-(methoxymethyl)hexa-1,3,5-triene is sourced from PubChem (CID 145325804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).