5-hydroxy-2-methoxy-6-methylhept-4-en-3-one

C9H16O3 — CID 72534512

IUPAC5-hydroxy-2-methoxy-6-methylhept-4-en-3-one
SMILESCOC(C)C(=O)C=C(O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(10)5-9(11)7(3)12-4/h5-7,10H,1-4H3
InChIKeyUGEHMPQZKUMBNH-UHFFFAOYSA-N
MW172.22 g/mol
LogP1.69
Rot. Bonds4

About 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one

5-hydroxy-2-methoxy-6-methylhept-4-en-3-one (PubChem CID 72534512) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one.

Molecular Properties

Compound Name5-hydroxy-2-methoxy-6-methylhept-4-en-3-one
PubChem CID72534512
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name5-hydroxy-2-methoxy-6-methylhept-4-en-3-one
SMILESCOC(C)C(=O)C=C(O)C(C)C
InChIInChI=1S/C9H16O3/c1-6(2)8(10)5-9(11)7(3)12-4/h5-7,10H,1-4H3
InChIKeyUGEHMPQZKUMBNH-UHFFFAOYSA-N
XLogP1.69
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one?
The IUPAC name of 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one (CID 72534512) is 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one.
What is the SMILES notation for 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one?
The canonical SMILES for 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one is COC(C)C(=O)C=C(O)C(C)C.
What is the InChIKey of 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one?
The InChIKey is UGEHMPQZKUMBNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)8(10)5-9(11)7(3)12-4/h5-7,10H,1-4H3.
What are the key properties of 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one?
5-hydroxy-2-methoxy-6-methylhept-4-en-3-one has a molecular weight of 172.22 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-methoxy-6-methylhept-4-en-3-one is sourced from PubChem (CID 72534512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).