1,3-dihydroxy-3-methylnonan-2-one

C10H20O3 — CID 13486012

IUPAC1,3-dihydroxy-3-methylnonan-2-one
SMILESCCCCCCC(C)(O)C(=O)CO
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-10(2,13)9(12)8-11/h11,13H,3-8H2,1-2H3
InChIKeyBLWDPJMIHWILTB-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.27
Rot. Bonds7

About 1,3-dihydroxy-3-methylnonan-2-one

1,3-dihydroxy-3-methylnonan-2-one (PubChem CID 13486012) has the molecular formula C10H20O3 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1,3-dihydroxy-3-methylnonan-2-one.

Molecular Properties

Compound Name1,3-dihydroxy-3-methylnonan-2-one
PubChem CID13486012
Molecular FormulaC10H20O3
Molecular Weight188.27 g/mol
Exact Mass188.14
IUPAC Name1,3-dihydroxy-3-methylnonan-2-one
SMILESCCCCCCC(C)(O)C(=O)CO
InChIInChI=1S/C10H20O3/c1-3-4-5-6-7-10(2,13)9(12)8-11/h11,13H,3-8H2,1-2H3
InChIKeyBLWDPJMIHWILTB-UHFFFAOYSA-N
XLogP1.27
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
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

2-hydroxy-2-methylheptadecanoic acid
CID 19591844
(2R)-2-hydroxy-2-methyloctadecanoic acid
CID 172684339
4-hydroxy-4-methyl-3-oxotridecanal
CID 173417901
4-hydroxy-4-methyl-3-oxononanoic acid
CID 87314899
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
(2R)-2-dodecyl-2-hydroxytricosanoic acid
CID 163058779
2-hydroxy-2-pentyloctanoic acid
CID 18462834
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
calcium;2,4-dihydroxy-2,4-dimethyl-3-oxodocosanoic acid;hydride
CID 174546092
11,15-didecyl-11,15-dimethylpentacosane-12,14-dione
CID 151089135
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
2-hydroxy-2-(hydroxymethyl)octanamide
CID 87546274

Frequently Asked Questions

What is the IUPAC name of 1,3-dihydroxy-3-methylnonan-2-one?
The IUPAC name of 1,3-dihydroxy-3-methylnonan-2-one (CID 13486012) is 1,3-dihydroxy-3-methylnonan-2-one.
What is the SMILES notation for 1,3-dihydroxy-3-methylnonan-2-one?
The canonical SMILES for 1,3-dihydroxy-3-methylnonan-2-one is CCCCCCC(C)(O)C(=O)CO.
What is the InChIKey of 1,3-dihydroxy-3-methylnonan-2-one?
The InChIKey is BLWDPJMIHWILTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O3/c1-3-4-5-6-7-10(2,13)9(12)8-11/h11,13H,3-8H2,1-2H3.
What are the key properties of 1,3-dihydroxy-3-methylnonan-2-one?
1,3-dihydroxy-3-methylnonan-2-one has a molecular weight of 188.27 g/mol, XLogP of 1.27, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxy-3-methylnonan-2-one is sourced from PubChem (CID 13486012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).