4-hydroxyoct-2-enal

C8H14O2 — CID 28551

IUPAC4-hydroxyoct-2-enal
SMILESCCCCC(O)C=CC=O
InChIInChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3
InChIKeyPYWFGGNTBVBZAT-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.29
Rot. Bonds5

About 4-hydroxyoct-2-enal

4-hydroxyoct-2-enal (PubChem CID 28551) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 4-hydroxyoct-2-enal.

Molecular Properties

Compound Name4-hydroxyoct-2-enal
PubChem CID28551
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name4-hydroxyoct-2-enal
SMILESCCCCC(O)C=CC=O
InChIInChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3
InChIKeyPYWFGGNTBVBZAT-UHFFFAOYSA-N
XLogP1.29
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyoct-2-enal?
The IUPAC name of 4-hydroxyoct-2-enal (CID 28551) is 4-hydroxyoct-2-enal.
What is the SMILES notation for 4-hydroxyoct-2-enal?
The canonical SMILES for 4-hydroxyoct-2-enal is CCCCC(O)C=CC=O.
What is the InChIKey of 4-hydroxyoct-2-enal?
The InChIKey is PYWFGGNTBVBZAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-2-3-5-8(10)6-4-7-9/h4,6-8,10H,2-3,5H2,1H3.
What are the key properties of 4-hydroxyoct-2-enal?
4-hydroxyoct-2-enal has a molecular weight of 142.20 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyoct-2-enal is sourced from PubChem (CID 28551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).