(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one

C10H20O3 — CID 129353686

IUPAC(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
SMILESCCCCCC(=O)[C@](C)(O)[C@H](C)O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h8,11,13H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyAWHQXFMMPWRJJE-WCBMZHEXSA-N
MW188.27 g/mol
LogP1.27
Rot. Bonds6

About (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one

(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one (PubChem CID 129353686) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one.

Molecular Properties

Compound Name(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
PubChem CID129353686
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one
SMILESCCCCCC(=O)[C@](C)(O)[C@H](C)O
InChIInChI=1S/C10H20O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h8,11,13H,4-7H2,1-3H3/t8-,10+/m0/s1
InChIKeyAWHQXFMMPWRJJE-WCBMZHEXSA-N
XLogP1.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 140562596
bis(19-hydroxy-19-methyl-20-octadecanoyloctatriacontane-18,21-dione);oxotitanium
CID 156637967
1-amino-2,3,4,5,6-pentahydroxy-6-methylhexadecan-7-one
CID 144672826
19-heptadecanoyl-18,19,20-trihydroxyheptatriacontane-17,21-dione
CID 88510865
15,16-dihydroxy-15-(1-hydroxy-2-oxotridecyl)triacontane-14,17-dione
CID 87430061
16-dodecanoyl-15,16,17-trihydroxyhentriacontane-14,18-dione
CID 18510098
4,5,5-trimethylundecan-6-one
CID 173241130
19-(2-hydroxypropylamino)-19-methylheptatriacontane-18,20-dione
CID 87170319
18-[(1S)-1,2-dihydroxyethyl]-18-hydroxypentatriacontane-17,19-dione
CID 90718850
13-[(1S)-1,2-dihydroxyethyl]-13-hydroxypentacosane-12,14-dione
CID 90924429
15-(1,2-dihydroxyethyl)-15-hydroxyhentriacontane-14,16-dione
CID 54078190

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one?
The IUPAC name of (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one (CID 129353686) is (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one.
What is the SMILES notation for (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one?
The canonical SMILES for (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one is CCCCCC(=O)[C@](C)(O)[C@H](C)O.
What is the InChIKey of (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one?
The InChIKey is AWHQXFMMPWRJJE-WCBMZHEXSA-N. The full InChI is InChI=1S/C10H20O3/c1-4-5-6-7-9(12)10(3,13)8(2)11/h8,11,13H,4-7H2,1-3H3/t8-,10+/m0/s1.
What are the key properties of (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one?
(2S,3R)-2,3-dihydroxy-3-methylnonan-4-one has a molecular weight of 188.27 g/mol, XLogP of 1.27, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2,3-dihydroxy-3-methylnonan-4-one is sourced from PubChem (CID 129353686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).