(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one

C8H14O2 — CID 10725449

IUPAC(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(9)7(10)8(2,3)4/h5,7,10H,1H2,2-4H3/t7-/m1/s1
InChIKeyDKMZIJQOAXKIEL-SSDOTTSWSA-N
MW142.20 g/mol
LogP1.15
Rot. Bonds2

About (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one

(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one (PubChem CID 10725449) has the molecular formula C8H14O2 and a molecular weight of 142.20 g/mol. Its IUPAC name is (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one.

Molecular Properties

Compound Name(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
PubChem CID10725449
Molecular FormulaC8H14O2
Molecular Weight142.20 g/mol
Exact Mass142.10
IUPAC Name(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one
SMILESC=CC(=O)[C@@H](O)C(C)(C)C
InChIInChI=1S/C8H14O2/c1-5-6(9)7(10)8(2,3)4/h5,7,10H,1H2,2-4H3/t7-/m1/s1
InChIKeyDKMZIJQOAXKIEL-SSDOTTSWSA-N
XLogP1.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-hydroxy-5,5-dimethylhept-6-en-3-one
CID 10855719
5-Hydroxy-6,6-dimethyl-2-hepten-4-one
CID 6375140
4-Hydroxyhex-1-en-3-one
CID 17861468
3-Hydroxy-4,4-dimethylhex-5-en-2-one
CID 130028863
(3R,4R)-3-hydroxy-4-methylhex-5-en-2-one
CID 134931809
(3R,4S)-3-hydroxy-4-methylhex-5-en-2-one
CID 134993040
(E,5S)-5-hydroxy-6,6-dimethylhept-2-en-4-one
CID 5387774
4-Hydroxy-5-methylhex-1-en-3-one
CID 103847213
4,6-Dihydroxy-5,5-bis(hydroxymethyl)hex-1-en-3-one
CID 154093889
4,6-Dihydroxy-5,5-dimethylhex-1-en-3-one
CID 160633194
1-Hydroxy-1-(3-methyloxetan-3-yl)but-3-en-2-one
CID 174496740
4-Hydroxy-5-methylhept-1-en-3-one
CID 174727603

Frequently Asked Questions

What is the IUPAC name of (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one?
The IUPAC name of (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one (CID 10725449) is (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one.
What is the SMILES notation for (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one?
The canonical SMILES for (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one is C=CC(=O)[C@@H](O)C(C)(C)C.
What is the InChIKey of (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one?
The InChIKey is DKMZIJQOAXKIEL-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H14O2/c1-5-6(9)7(10)8(2,3)4/h5,7,10H,1H2,2-4H3/t7-/m1/s1.
What are the key properties of (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one?
(4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one has a molecular weight of 142.20 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-hydroxy-5,5-dimethylhex-1-en-3-one is sourced from PubChem (CID 10725449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).