3-hydroxyhept-1-en-4-one

C7H12O2 — CID 174553425

IUPAC3-hydroxyhept-1-en-4-one
SMILESC=CC(O)C(=O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3
InChIKeyLEVANIHQKAACFR-UHFFFAOYSA-N
MW128.17 g/mol
LogP0.90
Rot. Bonds4

About 3-hydroxyhept-1-en-4-one

3-hydroxyhept-1-en-4-one (PubChem CID 174553425) has the molecular formula C7H12O2 and a molecular weight of 128.17 g/mol. Its IUPAC name is 3-hydroxyhept-1-en-4-one.

Molecular Properties

Compound Name3-hydroxyhept-1-en-4-one
PubChem CID174553425
Molecular FormulaC7H12O2
Molecular Weight128.17 g/mol
Exact Mass128.08
IUPAC Name3-hydroxyhept-1-en-4-one
SMILESC=CC(O)C(=O)CCC
InChIInChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3
InChIKeyLEVANIHQKAACFR-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 3-hydroxyhept-1-en-4-one?
The IUPAC name of 3-hydroxyhept-1-en-4-one (CID 174553425) is 3-hydroxyhept-1-en-4-one.
What is the SMILES notation for 3-hydroxyhept-1-en-4-one?
The canonical SMILES for 3-hydroxyhept-1-en-4-one is C=CC(O)C(=O)CCC.
What is the InChIKey of 3-hydroxyhept-1-en-4-one?
The InChIKey is LEVANIHQKAACFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2/c1-3-5-7(9)6(8)4-2/h4,6,8H,2-3,5H2,1H3.
What are the key properties of 3-hydroxyhept-1-en-4-one?
3-hydroxyhept-1-en-4-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 3-hydroxyhept-1-en-4-one is sourced from PubChem (CID 174553425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).