6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one

C12H22O2 — CID 87331636

IUPAC6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
SMILESC=CC(C)(C)C(=O)C(C)C(O)C(C)C
InChIInChI=1S/C12H22O2/c1-7-12(5,6)11(14)9(4)10(13)8(2)3/h7-10,13H,1H2,2-6H3
InChIKeyWFZYOHDYBXJJSK-UHFFFAOYSA-N
MW198.31 g/mol
LogP2.42
Rot. Bonds5

About 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one

6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one (PubChem CID 87331636) has the molecular formula C12H22O2 and a molecular weight of 198.31 g/mol. Its IUPAC name is 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one.

Molecular Properties

Compound Name6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
PubChem CID87331636
Molecular FormulaC12H22O2
Molecular Weight198.31 g/mol
Exact Mass198.16
IUPAC Name6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one
SMILESC=CC(C)(C)C(=O)C(C)C(O)C(C)C
InChIInChI=1S/C12H22O2/c1-7-12(5,6)11(14)9(4)10(13)8(2)3/h7-10,13H,1H2,2-6H3
InChIKeyWFZYOHDYBXJJSK-UHFFFAOYSA-N
XLogP2.42
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 ≤ 52.42
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 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The IUPAC name of 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one (CID 87331636) is 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one.
What is the SMILES notation for 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The canonical SMILES for 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one is C=CC(C)(C)C(=O)C(C)C(O)C(C)C.
What is the InChIKey of 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
The InChIKey is WFZYOHDYBXJJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O2/c1-7-12(5,6)11(14)9(4)10(13)8(2)3/h7-10,13H,1H2,2-6H3.
What are the key properties of 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one?
6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one has a molecular weight of 198.31 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3,3,5,7-tetramethyloct-1-en-4-one is sourced from PubChem (CID 87331636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).