3-hydroxy-3,5-dimethylhept-1-en-4-one

C9H16O2 — CID 57279721

IUPAC3-hydroxy-3,5-dimethylhept-1-en-4-one
SMILESC=CC(C)(O)C(=O)C(C)CC
InChIInChI=1S/C9H16O2/c1-5-7(3)8(10)9(4,11)6-2/h6-7,11H,2,5H2,1,3-4H3
InChIKeyACQOTFNMVBFMOL-UHFFFAOYSA-N
MW156.22 g/mol
LogP1.54
Rot. Bonds4

About 3-hydroxy-3,5-dimethylhept-1-en-4-one

3-hydroxy-3,5-dimethylhept-1-en-4-one (PubChem CID 57279721) has the molecular formula C9H16O2 and a molecular weight of 156.22 g/mol. Its IUPAC name is 3-hydroxy-3,5-dimethylhept-1-en-4-one.

Molecular Properties

Compound Name3-hydroxy-3,5-dimethylhept-1-en-4-one
PubChem CID57279721
Molecular FormulaC9H16O2
Molecular Weight156.22 g/mol
Exact Mass156.12
IUPAC Name3-hydroxy-3,5-dimethylhept-1-en-4-one
SMILESC=CC(C)(O)C(=O)C(C)CC
InChIInChI=1S/C9H16O2/c1-5-7(3)8(10)9(4,11)6-2/h6-7,11H,2,5H2,1,3-4H3
InChIKeyACQOTFNMVBFMOL-UHFFFAOYSA-N
XLogP1.54
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.22
LogP ≤ 51.54
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-hydroxy-3,5-dimethylhept-1-en-4-one?
The IUPAC name of 3-hydroxy-3,5-dimethylhept-1-en-4-one (CID 57279721) is 3-hydroxy-3,5-dimethylhept-1-en-4-one.
What is the SMILES notation for 3-hydroxy-3,5-dimethylhept-1-en-4-one?
The canonical SMILES for 3-hydroxy-3,5-dimethylhept-1-en-4-one is C=CC(C)(O)C(=O)C(C)CC.
What is the InChIKey of 3-hydroxy-3,5-dimethylhept-1-en-4-one?
The InChIKey is ACQOTFNMVBFMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O2/c1-5-7(3)8(10)9(4,11)6-2/h6-7,11H,2,5H2,1,3-4H3.
What are the key properties of 3-hydroxy-3,5-dimethylhept-1-en-4-one?
3-hydroxy-3,5-dimethylhept-1-en-4-one has a molecular weight of 156.22 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,5-dimethylhept-1-en-4-one is sourced from PubChem (CID 57279721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).