(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde

C11H17NO — CID 174471808

IUPAC(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
SMILESCC=C1C[C@@H]2CC(C=O)CCN2C1
InChIInChI=1S/C11H17NO/c1-2-9-5-11-6-10(8-13)3-4-12(11)7-9/h2,8,10-11H,3-7H2,1H3/t10?,11-/m1/s1
InChIKeyNIBMOQNMJHJMRB-RRKGBCIJSA-N
MW179.26 g/mol
LogP1.62
Rot. Bonds1

About (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde

(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde (PubChem CID 174471808) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde.

Molecular Properties

Compound Name(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
PubChem CID174471808
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde
SMILESCC=C1C[C@@H]2CC(C=O)CCN2C1
InChIInChI=1S/C11H17NO/c1-2-9-5-11-6-10(8-13)3-4-12(11)7-9/h2,8,10-11H,3-7H2,1H3/t10?,11-/m1/s1
InChIKeyNIBMOQNMJHJMRB-RRKGBCIJSA-N
XLogP1.62
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde?
The IUPAC name of (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde (CID 174471808) is (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde.
What is the SMILES notation for (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde?
The canonical SMILES for (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde is CC=C1C[C@@H]2CC(C=O)CCN2C1.
What is the InChIKey of (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde?
The InChIKey is NIBMOQNMJHJMRB-RRKGBCIJSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-9-5-11-6-10(8-13)3-4-12(11)7-9/h2,8,10-11H,3-7H2,1H3/t10?,11-/m1/s1.
What are the key properties of (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde?
(8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde has a molecular weight of 179.26 g/mol, XLogP of 1.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8aS)-2-ethylidene-3,5,6,7,8,8a-hexahydro-1H-indolizine-7-carbaldehyde is sourced from PubChem (CID 174471808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).