(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one

C10H18O3 — CID 142382637

IUPAC(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one
SMILESCC(=C=O)CCC(C)C[C@H](O)CO
InChIInChI=1S/C10H18O3/c1-8(5-10(13)7-12)3-4-9(2)6-11/h8,10,12-13H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyXVHLEOWVKOQGLM-HTLJXXAVSA-N
MW186.25 g/mol
LogP0.92
Rot. Bonds6

About (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one

(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one (PubChem CID 142382637) has the molecular formula C10H18O3 and a molecular weight of 186.25 g/mol. Its IUPAC name is (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one.

Molecular Properties

Compound Name(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one
PubChem CID142382637
Molecular FormulaC10H18O3
Molecular Weight186.25 g/mol
Exact Mass186.13
IUPAC Name(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one
SMILESCC(=C=O)CCC(C)C[C@H](O)CO
InChIInChI=1S/C10H18O3/c1-8(5-10(13)7-12)3-4-9(2)6-11/h8,10,12-13H,3-5,7H2,1-2H3/t8?,10-/m0/s1
InChIKeyXVHLEOWVKOQGLM-HTLJXXAVSA-N
XLogP0.92
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-6-(methylamino)hexane-1,2-diol
CID 171648531
N-(5,6-dihydroxy-3-methylhexyl)propanamide
CID 170744814
4,5-dihydroxypentan-2-yl-hydroxy-oxophosphanium
CID 123199268
(2S)-4-methylpentane-1,2-diol;sulfane
CID 159079830
(3S,5R)-3,5,6-trihydroxyhexan-2-one
CID 141478041
4-aminopentane-1,2-diol
CID 12701364
2,3-dihydroxypropyl 6,8-dimethylnonanoate
CID 123238077
methylimino(oxo)methane;propane-1,2,3-triol
CID 175123227
propane-1,2,3-triol;propan-2-ol;acetate
CID 22641262
propane-1,2,3-triol;propan-2-ol;hydrochloride
CID 174488065
(2R,4S,6S)-2,4-dimethylnonane-1,6-diol
CID 129322484
5-methyloctan-3-ol
CID 19931017

Frequently Asked Questions

What is the IUPAC name of (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one?
The IUPAC name of (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one (CID 142382637) is (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one.
What is the SMILES notation for (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one?
The canonical SMILES for (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one is CC(=C=O)CCC(C)C[C@H](O)CO.
What is the InChIKey of (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one?
The InChIKey is XVHLEOWVKOQGLM-HTLJXXAVSA-N. The full InChI is InChI=1S/C10H18O3/c1-8(5-10(13)7-12)3-4-9(2)6-11/h8,10,12-13H,3-5,7H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one?
(7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one has a molecular weight of 186.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7,8-dihydroxy-2,5-dimethyloct-1-en-1-one is sourced from PubChem (CID 142382637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).