3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal

C11H19NO — CID 130633012

IUPAC3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal
SMILESO=CCCN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h7,10-11H,1-6,8-9H2/t10-,11+
InChIKeyIHJJFQBRTMLJQV-PHIMTYICSA-N
MW181.28 g/mol
LogP1.70
Rot. Bonds3

About 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal

3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal (PubChem CID 130633012) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal.

Molecular Properties

Compound Name3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal
PubChem CID130633012
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal
SMILESO=CCCN1C[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C11H19NO/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h7,10-11H,1-6,8-9H2/t10-,11+
InChIKeyIHJJFQBRTMLJQV-PHIMTYICSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)ethyl]cycloheptanamine
CID 113336240
2-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal?
The IUPAC name of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal (CID 130633012) is 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal.
What is the SMILES notation for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal?
The canonical SMILES for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal is O=CCCN1C[C@H]2CCCC[C@H]2C1.
What is the InChIKey of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal?
The InChIKey is IHJJFQBRTMLJQV-PHIMTYICSA-N. The full InChI is InChI=1S/C11H19NO/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-12/h7,10-11H,1-6,8-9H2/t10-,11+.
What are the key properties of 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal?
3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal has a molecular weight of 181.28 g/mol, XLogP of 1.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]propanal is sourced from PubChem (CID 130633012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).