3-hydroxy-4,4-dimethylhex-5-en-2-one

C8H14O2 — CID 130028863

IUPAC3-hydroxy-4,4-dimethylhex-5-en-2-one
SMILESC=CC(C)(C)C(O)C(C)=O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)7(10)6(2)9/h5,7,10H,1H2,2-4H3
InChIKeyZXNWKGNCDKQRKX-UHFFFAOYSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds3

About 3-hydroxy-4,4-dimethylhex-5-en-2-one

3-hydroxy-4,4-dimethylhex-5-en-2-one (PubChem CID 130028863) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is 3-hydroxy-4,4-dimethylhex-5-en-2-one.

Molecular Properties

Compound Name3-hydroxy-4,4-dimethylhex-5-en-2-one
PubChem CID130028863
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name3-hydroxy-4,4-dimethylhex-5-en-2-one
SMILESC=CC(C)(C)C(O)C(C)=O
InChIInChI=1S/C8H14O2/c1-5-8(3,4)7(10)6(2)9/h5,7,10H,1H2,2-4H3
InChIKeyZXNWKGNCDKQRKX-UHFFFAOYSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.20
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
CID 10855719
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
CID 10725449
(E,3R,4R)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 11672698
(4R,5S)-4-hydroxy-5-methylhept-6-en-3-one
CID 15256159
(E,3R,4S)-4-ethenyl-3-hydroxyhept-5-en-2-one
CID 134931319
(3R,4R)-3-hydroxy-4-methylhex-5-en-2-one
CID 134931809
(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
CID 134993040
1-Hydroxy-3,3,4,4-tetramethylhex-5-en-2-one
CID 59547389
4-Hydroxy-5-methylhex-1-en-3-one
CID 103847213
4,6-Dihydroxy-5,5-dimethylhex-1-en-3-one
CID 160633194
4-Hydroxy-5,5-dimethylhex-1-en-3-one
CID 13100171
6-Hydroxy-2,2,5,5-tetramethylcyclohex-3-en-1-one
CID 13679037

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4,4-dimethylhex-5-en-2-one?
The IUPAC name of 3-hydroxy-4,4-dimethylhex-5-en-2-one (CID 130028863) is 3-hydroxy-4,4-dimethylhex-5-en-2-one.
What is the SMILES notation for 3-hydroxy-4,4-dimethylhex-5-en-2-one?
The canonical SMILES for 3-hydroxy-4,4-dimethylhex-5-en-2-one is C=CC(C)(C)C(O)C(C)=O.
What is the InChIKey of 3-hydroxy-4,4-dimethylhex-5-en-2-one?
The InChIKey is ZXNWKGNCDKQRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-8(3,4)7(10)6(2)9/h5,7,10H,1H2,2-4H3.
What are the key properties of 3-hydroxy-4,4-dimethylhex-5-en-2-one?
3-hydroxy-4,4-dimethylhex-5-en-2-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4,4-dimethylhex-5-en-2-one is sourced from PubChem (CID 130028863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).