4-hydroxyhept-2-enal

C7H12O2 — CID 28537

IUPAC4-hydroxyhept-2-enal
SMILESCCCC(O)C=CC=O
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h3,5-7,9H,2,4H2,1H3
InChIKeyAAIBHIYBGXKHAG-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds4

About 4-hydroxyhept-2-enal

4-hydroxyhept-2-enal (PubChem CID 28537) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-hydroxyhept-2-enal.

Molecular Properties

Compound Name4-hydroxyhept-2-enal
PubChem CID28537
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-hydroxyhept-2-enal
SMILESCCCC(O)C=CC=O
InChIInChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h3,5-7,9H,2,4H2,1H3
InChIKeyAAIBHIYBGXKHAG-UHFFFAOYSA-N
XLogP0.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.17
LogP ≤ 50.90
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-hydroxyhept-2-enal?
The IUPAC name of 4-hydroxyhept-2-enal (CID 28537) is 4-hydroxyhept-2-enal.
What is the SMILES notation for 4-hydroxyhept-2-enal?
The canonical SMILES for 4-hydroxyhept-2-enal is CCCC(O)C=CC=O.
What is the InChIKey of 4-hydroxyhept-2-enal?
The InChIKey is AAIBHIYBGXKHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-2-4-7(9)5-3-6-8/h3,5-7,9H,2,4H2,1H3.
What are the key properties of 4-hydroxyhept-2-enal?
4-hydroxyhept-2-enal has a molecular weight of 128.17 g/mol, XLogP of 0.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxyhept-2-enal is sourced from PubChem (CID 28537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).