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

C10H18O3 — CID 71324057

IUPAC2,6-dihydroxy-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)(O)CCC(=O)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,12-13H,1,6-7H2,2-4H3
InChIKeyVKXFRUXSIVKGDM-UHFFFAOYSA-N
MW186.25 g/mol
LogP1.04
Rot. Bonds5

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

2,6-dihydroxy-2,6-dimethyloct-7-en-3-one (PubChem CID 71324057) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one.

Molecular Properties

Compound Name2,6-dihydroxy-2,6-dimethyloct-7-en-3-one
PubChem CID71324057
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name2,6-dihydroxy-2,6-dimethyloct-7-en-3-one
SMILESC=CC(C)(O)CCC(=O)C(C)(C)O
InChIInChI=1S/C10H18O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,12-13H,1,6-7H2,2-4H3
InChIKeyVKXFRUXSIVKGDM-UHFFFAOYSA-N
XLogP1.04
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one?
The IUPAC name of 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one (CID 71324057) is 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one.
What is the SMILES notation for 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one?
The canonical SMILES for 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one is C=CC(C)(O)CCC(=O)C(C)(C)O.
What is the InChIKey of 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one?
The InChIKey is VKXFRUXSIVKGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3/c1-5-10(4,13)7-6-8(11)9(2,3)12/h5,12-13H,1,6-7H2,2-4H3.
What are the key properties of 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one?
2,6-dihydroxy-2,6-dimethyloct-7-en-3-one has a molecular weight of 186.25 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dihydroxy-2,6-dimethyloct-7-en-3-one is sourced from PubChem (CID 71324057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).