4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one

C9H16O3 — CID 157349933

IUPAC4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C9H16O3/c1-6(2)7(11)8(12)9(3,4)5-10/h8,10,12H,1,5H2,2-4H3
InChIKeyBHKIBUBZVDHSRC-UHFFFAOYSA-N
MW172.22 g/mol
LogP0.51
Rot. Bonds4

About 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one

4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one (PubChem CID 157349933) has the molecular formula C9H16O3 and a molecular weight of 172.22 g/mol. Its IUPAC name is 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one
PubChem CID157349933
Molecular FormulaC9H16O3
Molecular Weight172.22 g/mol
Exact Mass172.11
IUPAC Name4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one
SMILESC=C(C)C(=O)C(O)C(C)(C)CO
InChIInChI=1S/C9H16O3/c1-6(2)7(11)8(12)9(3,4)5-10/h8,10,12H,1,5H2,2-4H3
InChIKeyBHKIBUBZVDHSRC-UHFFFAOYSA-N
XLogP0.51
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one?
The IUPAC name of 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one (CID 157349933) is 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one.
What is the SMILES notation for 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one?
The canonical SMILES for 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one is C=C(C)C(=O)C(O)C(C)(C)CO.
What is the InChIKey of 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one?
The InChIKey is BHKIBUBZVDHSRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O3/c1-6(2)7(11)8(12)9(3,4)5-10/h8,10,12H,1,5H2,2-4H3.
What are the key properties of 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one?
4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one has a molecular weight of 172.22 g/mol, XLogP of 0.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-2,5,5-trimethylhex-1-en-3-one is sourced from PubChem (CID 157349933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).