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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Related Compounds

CID 15000410
CID 15000410
CID 91012435
CID 91012435
CID 10678750
CID 10678750
CID 88789844
CID 88789844
CID 91603766
CID 91603766
CID 101114666
CID 101114666
CID 101114668
CID 101114668
CID 101114669
CID 101114669
CID 103446193
CID 103446193
CID 121221634
CID 121221634

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).