3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal

C11H19NO — CID 117205683

IUPAC3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal
SMILESCC(C)N1CC=C(CCC=O)CC1
InChIInChI=1S/C11H19NO/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyXVCSDABPAXNELX-UHFFFAOYSA-N
MW181.28 g/mol
LogP2.01
Rot. Bonds4

About 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal

3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal (PubChem CID 117205683) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal.

Molecular Properties

Compound Name3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal
PubChem CID117205683
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Name3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal
SMILESCC(C)N1CC=C(CCC=O)CC1
InChIInChI=1S/C11H19NO/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10H,3-4,6-8H2,1-2H3
InChIKeyXVCSDABPAXNELX-UHFFFAOYSA-N
XLogP2.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 52.01
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 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal?
The IUPAC name of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal (CID 117205683) is 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal.
What is the SMILES notation for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal?
The canonical SMILES for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal is CC(C)N1CC=C(CCC=O)CC1.
What is the InChIKey of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal?
The InChIKey is XVCSDABPAXNELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO/c1-10(2)12-7-5-11(6-8-12)4-3-9-13/h5,9-10H,3-4,6-8H2,1-2H3.
What are the key properties of 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal?
3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal has a molecular weight of 181.28 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)propanal is sourced from PubChem (CID 117205683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).