3-hydroxy-3,7-dimethyloct-6-en-2-one

C10H18O2 — CID 12708973

IUPAC3-hydroxy-3,7-dimethyloct-6-en-2-one
SMILESCC(=O)C(C)(O)CCC=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-5-7-10(4,12)9(3)11/h6,12H,5,7H2,1-4H3
InChIKeyFBZDISOFSZIJOL-UHFFFAOYSA-N
MW170.25 g/mol
LogP2.07
Rot. Bonds4

About 3-hydroxy-3,7-dimethyloct-6-en-2-one

3-hydroxy-3,7-dimethyloct-6-en-2-one (PubChem CID 12708973) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 3-hydroxy-3,7-dimethyloct-6-en-2-one.

Molecular Properties

Compound Name3-hydroxy-3,7-dimethyloct-6-en-2-one
PubChem CID12708973
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name3-hydroxy-3,7-dimethyloct-6-en-2-one
SMILESCC(=O)C(C)(O)CCC=C(C)C
InChIInChI=1S/C10H18O2/c1-8(2)6-5-7-10(4,12)9(3)11/h6,12H,5,7H2,1-4H3
InChIKeyFBZDISOFSZIJOL-UHFFFAOYSA-N
XLogP2.07
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.25
LogP ≤ 52.07
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-3,7-dimethyloct-6-en-2-one?
The IUPAC name of 3-hydroxy-3,7-dimethyloct-6-en-2-one (CID 12708973) is 3-hydroxy-3,7-dimethyloct-6-en-2-one.
What is the SMILES notation for 3-hydroxy-3,7-dimethyloct-6-en-2-one?
The canonical SMILES for 3-hydroxy-3,7-dimethyloct-6-en-2-one is CC(=O)C(C)(O)CCC=C(C)C.
What is the InChIKey of 3-hydroxy-3,7-dimethyloct-6-en-2-one?
The InChIKey is FBZDISOFSZIJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-8(2)6-5-7-10(4,12)9(3)11/h6,12H,5,7H2,1-4H3.
What are the key properties of 3-hydroxy-3,7-dimethyloct-6-en-2-one?
3-hydroxy-3,7-dimethyloct-6-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3,7-dimethyloct-6-en-2-one is sourced from PubChem (CID 12708973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).