2,6-dihydroxy-2-methyloct-7-en-4-one

C9H16O3 — CID 90238271

IUPAC2,6-dihydroxy-2-methyloct-7-en-4-one
SMILESC=CC(O)CC(=O)CC(C)(C)O
InChIInChI=1S/C9H16O3/c1-4-7(10)5-8(11)6-9(2,3)12/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyVOYMSSJPCTWFFE-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.65
Rot. Bonds5

About 2,6-dihydroxy-2-methyloct-7-en-4-one

2,6-dihydroxy-2-methyloct-7-en-4-one (PubChem CID 90238271) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 2,6-dihydroxy-2-methyloct-7-en-4-one.

Molecular Properties

Compound Name2,6-dihydroxy-2-methyloct-7-en-4-one
PubChem CID90238271
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name2,6-dihydroxy-2-methyloct-7-en-4-one
SMILESC=CC(O)CC(=O)CC(C)(C)O
InChIInChI=1S/C9H16O3/c1-4-7(10)5-8(11)6-9(2,3)12/h4,7,10,12H,1,5-6H2,2-3H3
InChIKeyVOYMSSJPCTWFFE-UHFFFAOYSA-N
XLogP0.65
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.65
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-methyloct-7-en-4-one?
The IUPAC name of 2,6-dihydroxy-2-methyloct-7-en-4-one (CID 90238271) is 2,6-dihydroxy-2-methyloct-7-en-4-one.
What is the SMILES notation for 2,6-dihydroxy-2-methyloct-7-en-4-one?
The canonical SMILES for 2,6-dihydroxy-2-methyloct-7-en-4-one is C=CC(O)CC(=O)CC(C)(C)O.
What is the InChIKey of 2,6-dihydroxy-2-methyloct-7-en-4-one?
The InChIKey is VOYMSSJPCTWFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-4-7(10)5-8(11)6-9(2,3)12/h4,7,10,12H,1,5-6H2,2-3H3.
What are the key properties of 2,6-dihydroxy-2-methyloct-7-en-4-one?
2,6-dihydroxy-2-methyloct-7-en-4-one has a molecular weight of 172.22 g/mol, XLogP of 0.65, 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-methyloct-7-en-4-one is sourced from PubChem (CID 90238271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).