6-hydroxy-2,3,7-trimethylnon-5-en-4-one

C12H22O2 — CID 177119848

IUPAC6-hydroxy-2,3,7-trimethylnon-5-en-4-one
SMILESCCC(C)C(O)=CC(=O)C(C)C(C)C
InChIInChI=1S/C12H22O2/c1-6-9(4)11(13)7-12(14)10(5)8(2)3/h7-10,13H,6H2,1-5H3
InChIKeyJARNBXOAVRWPQZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP3.34
Rot. Bonds5

About 6-hydroxy-2,3,7-trimethylnon-5-en-4-one

6-hydroxy-2,3,7-trimethylnon-5-en-4-one (PubChem CID 177119848) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 6-hydroxy-2,3,7-trimethylnon-5-en-4-one.

Molecular Properties

Compound Name6-hydroxy-2,3,7-trimethylnon-5-en-4-one
PubChem CID177119848
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name6-hydroxy-2,3,7-trimethylnon-5-en-4-one
SMILESCCC(C)C(O)=CC(=O)C(C)C(C)C
InChIInChI=1S/C12H22O2/c1-6-9(4)11(13)7-12(14)10(5)8(2)3/h7-10,13H,6H2,1-5H3
InChIKeyJARNBXOAVRWPQZ-UHFFFAOYSA-N
XLogP3.34
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-2,3,7-trimethylnon-5-en-4-one?
The IUPAC name of 6-hydroxy-2,3,7-trimethylnon-5-en-4-one (CID 177119848) is 6-hydroxy-2,3,7-trimethylnon-5-en-4-one.
What is the SMILES notation for 6-hydroxy-2,3,7-trimethylnon-5-en-4-one?
The canonical SMILES for 6-hydroxy-2,3,7-trimethylnon-5-en-4-one is CCC(C)C(O)=CC(=O)C(C)C(C)C.
What is the InChIKey of 6-hydroxy-2,3,7-trimethylnon-5-en-4-one?
The InChIKey is JARNBXOAVRWPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-6-9(4)11(13)7-12(14)10(5)8(2)3/h7-10,13H,6H2,1-5H3.
What are the key properties of 6-hydroxy-2,3,7-trimethylnon-5-en-4-one?
6-hydroxy-2,3,7-trimethylnon-5-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-2,3,7-trimethylnon-5-en-4-one is sourced from PubChem (CID 177119848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).