1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one

C10H18O2 — CID 59547389

IUPAC1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
SMILESC=CC(C)(C)C(C)(C)C(=O)CO
InChIInChI=1S/C10H18O2/c1-6-9(2,3)10(4,5)8(12)7-11/h6,11H,1,7H2,2-5H3
InChIKeyFPVOFOBYYGHARE-UHFFFAOYSA-N
MW170.25 g/mol
LogP1.79
Rot. Bonds4

About 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one

1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one (PubChem CID 59547389) has the molecular formula C10H18O2 and a molecular weight of 170.25 g/mol. Its IUPAC name is 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one.

Molecular Properties

Compound Name1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
PubChem CID59547389
Molecular FormulaC10H18O2
Molecular Weight170.25 g/mol
Exact Mass170.13
IUPAC Name1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
SMILESC=CC(C)(C)C(C)(C)C(=O)CO
InChIInChI=1S/C10H18O2/c1-6-9(2,3)10(4,5)8(12)7-11/h6,11H,1,7H2,2-5H3
InChIKeyFPVOFOBYYGHARE-UHFFFAOYSA-N
XLogP1.79
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 ≤ 51.79
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 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one?
The IUPAC name of 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one (CID 59547389) is 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one.
What is the SMILES notation for 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one?
The canonical SMILES for 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one is C=CC(C)(C)C(C)(C)C(=O)CO.
What is the InChIKey of 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one?
The InChIKey is FPVOFOBYYGHARE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2/c1-6-9(2,3)10(4,5)8(12)7-11/h6,11H,1,7H2,2-5H3.
What are the key properties of 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one?
1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one has a molecular weight of 170.25 g/mol, XLogP of 1.79, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-3,3,4,4-tetramethylhex-5-en-2-one is sourced from PubChem (CID 59547389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).