4,6-dihydroxy-5,5-dimethylhex-1-en-3-one

C8H14O3 — CID 160633194

IUPAC4,6-dihydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C8H14O3/c1-4-6(10)7(11)8(2,3)5-9/h4,7,9,11H,1,5H2,2-3H3
InChIKeyRIENGDZDLZTBKI-UHFFFAOYSA-N
MW158.20 g/mol
LogP0.12
Rot. Bonds4

About 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one

4,6-dihydroxy-5,5-dimethylhex-1-en-3-one (PubChem CID 160633194) has the molecular formula C8H14O3 and a molecular weight of 158.20 g/mol. Its IUPAC name is 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name4,6-dihydroxy-5,5-dimethylhex-1-en-3-one
PubChem CID160633194
Molecular FormulaC8H14O3
Molecular Weight158.20 g/mol
Exact Mass158.09
IUPAC Name4,6-dihydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)C(O)C(C)(C)CO
InChIInChI=1S/C8H14O3/c1-4-6(10)7(11)8(2,3)5-9/h4,7,9,11H,1,5H2,2-3H3
InChIKeyRIENGDZDLZTBKI-UHFFFAOYSA-N
XLogP0.12
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.20
LogP ≤ 50.12
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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Related Compounds

(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
CID 10855719
4-Hydroxy-3-methyl-3-(trifluoromethyl)-2,4-dihydrooxepin-5-one
CID 174496612
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
6-Hydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 58363733
4-[1,3-Dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-hydroxyhepta-1,6-diene-3,5-dione
CID 140337972
4,6-Dihydroxy-5,5-bis(hydroxymethyl)-2-methylhex-1-en-3-one
CID 153699112
4,6-Dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 154093889
5,5-Bis(hydroxymethyl)hept-1-en-3-one
CID 154383351
4,6-Dihydroxy-2,5,5-trimethylhex-1-en-3-one
CID 157349933
4,6-Dihydroxy-5-[[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]methyl]-5-(hydroxymethyl)hex-1-en-3-one
CID 160034138
4-hydroxy-3-methyl-3,4-dihydro-2H-oxepin-5-one
CID 174496693

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one (CID 160633194) is 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)C(O)C(C)(C)CO.
What is the InChIKey of 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is RIENGDZDLZTBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3/c1-4-6(10)7(11)8(2,3)5-9/h4,7,9,11H,1,5H2,2-3H3.
What are the key properties of 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one?
4,6-dihydroxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 158.20 g/mol, XLogP of 0.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 160633194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).