(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde

C16H23NO2 — CID 10587509

IUPAC(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde
SMILESCCCCCC/C=C1\C=C(C=O)[C@@H]2CCC(=O)N2C1
InChIInChI=1S/C16H23NO2/c1-2-3-4-5-6-7-13-10-14(12-18)15-8-9-16(19)17(15)11-13/h7,10,12,15H,2-6,8-9,11H2,1H3/b13-7+/t15-/m0/s1
InChIKeyDXVFUAFFZKHFSC-COSNYCCFSA-N
MW261.36 g/mol
LogP3.01
Rot. Bonds6

About (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde

(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde (PubChem CID 10587509) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde.

Molecular Properties

Compound Name(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde
PubChem CID10587509
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde
SMILESCCCCCC/C=C1\C=C(C=O)[C@@H]2CCC(=O)N2C1
InChIInChI=1S/C16H23NO2/c1-2-3-4-5-6-7-13-10-14(12-18)15-8-9-16(19)17(15)11-13/h7,10,12,15H,2-6,8-9,11H2,1H3/b13-7+/t15-/m0/s1
InChIKeyDXVFUAFFZKHFSC-COSNYCCFSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde?
The IUPAC name of (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde (CID 10587509) is (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde.
What is the SMILES notation for (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde?
The canonical SMILES for (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde is CCCCCC/C=C1\C=C(C=O)[C@@H]2CCC(=O)N2C1.
What is the InChIKey of (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde?
The InChIKey is DXVFUAFFZKHFSC-COSNYCCFSA-N. The full InChI is InChI=1S/C16H23NO2/c1-2-3-4-5-6-7-13-10-14(12-18)15-8-9-16(19)17(15)11-13/h7,10,12,15H,2-6,8-9,11H2,1H3/b13-7+/t15-/m0/s1.
What are the key properties of (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde?
(6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde has a molecular weight of 261.36 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,8aS)-6-heptylidene-3-oxo-1,2,5,8a-tetrahydroindolizine-8-carbaldehyde is sourced from PubChem (CID 10587509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).