3-hex-1-enoxypentanal

C11H20O2 — CID 90773947

IUPAC3-hex-1-enoxypentanal
SMILESCCCCC=COC(CC)CC=O
InChIInChI=1S/C11H20O2/c1-3-5-6-7-10-13-11(4-2)8-9-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyJEMYWIZLMJLDLW-UHFFFAOYSA-N
MW184.28 g/mol
LogP3.07
Rot. Bonds8

About 3-hex-1-enoxypentanal

3-hex-1-enoxypentanal (PubChem CID 90773947) has the molecular formula C11H20O2 and a molecular weight of 184.28 g/mol. Its IUPAC name is 3-hex-1-enoxypentanal.

Molecular Properties

Compound Name3-hex-1-enoxypentanal
PubChem CID90773947
Molecular FormulaC11H20O2
Molecular Weight184.28 g/mol
Exact Mass184.15
IUPAC Name3-hex-1-enoxypentanal
SMILESCCCCC=COC(CC)CC=O
InChIInChI=1S/C11H20O2/c1-3-5-6-7-10-13-11(4-2)8-9-12/h7,9-11H,3-6,8H2,1-2H3
InChIKeyJEMYWIZLMJLDLW-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.28
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 3-hex-1-enoxypentanal?
The IUPAC name of 3-hex-1-enoxypentanal (CID 90773947) is 3-hex-1-enoxypentanal.
What is the SMILES notation for 3-hex-1-enoxypentanal?
The canonical SMILES for 3-hex-1-enoxypentanal is CCCCC=COC(CC)CC=O.
What is the InChIKey of 3-hex-1-enoxypentanal?
The InChIKey is JEMYWIZLMJLDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O2/c1-3-5-6-7-10-13-11(4-2)8-9-12/h7,9-11H,3-6,8H2,1-2H3.
What are the key properties of 3-hex-1-enoxypentanal?
3-hex-1-enoxypentanal has a molecular weight of 184.28 g/mol, XLogP of 3.07, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hex-1-enoxypentanal is sourced from PubChem (CID 90773947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).