4-hydroxyhept-6-en-2-one

C7H12O2 — CID 11434957

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

About 4-hydroxyhept-6-en-2-one

4-hydroxyhept-6-en-2-one (PubChem CID 11434957) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 4-hydroxyhept-6-en-2-one.

Molecular Properties

Compound Name4-hydroxyhept-6-en-2-one
PubChem CID11434957
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name4-hydroxyhept-6-en-2-one
SMILESC=CCC(O)CC(C)=O
InChIInChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3,7,9H,1,4-5H2,2H3
InChIKeyWCCYSLUQHIWNTP-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxyhept-6-en-2-one?
The IUPAC name of 4-hydroxyhept-6-en-2-one (CID 11434957) is 4-hydroxyhept-6-en-2-one.
What is the SMILES notation for 4-hydroxyhept-6-en-2-one?
The canonical SMILES for 4-hydroxyhept-6-en-2-one is C=CCC(O)CC(C)=O.
What is the InChIKey of 4-hydroxyhept-6-en-2-one?
The InChIKey is WCCYSLUQHIWNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-4-7(9)5-6(2)8/h3,7,9H,1,4-5H2,2H3.
What are the key properties of 4-hydroxyhept-6-en-2-one?
4-hydroxyhept-6-en-2-one 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-6-en-2-one is sourced from PubChem (CID 11434957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).