3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one

C13H26O3 — CID 89425948

IUPAC3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
SMILESCCC(C)(O)C(=O)CCCCCOC(C)C
InChIInChI=1S/C13H26O3/c1-5-13(4,15)12(14)9-7-6-8-10-16-11(2)3/h11,15H,5-10H2,1-4H3
InChIKeyNKABMFFAGGAQQN-UHFFFAOYSA-N
MW230.35 g/mol
LogP2.70
Rot. Bonds9

About 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one

3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one (PubChem CID 89425948) has the molecular formula C13H26O3 and a molecular weight of 230.35 g/mol. Its IUPAC name is 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one.

Molecular Properties

Compound Name3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
PubChem CID89425948
Molecular FormulaC13H26O3
Molecular Weight230.35 g/mol
Exact Mass230.19
IUPAC Name3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one
SMILESCCC(C)(O)C(=O)CCCCCOC(C)C
InChIInChI=1S/C13H26O3/c1-5-13(4,15)12(14)9-7-6-8-10-16-11(2)3/h11,15H,5-10H2,1-4H3
InChIKeyNKABMFFAGGAQQN-UHFFFAOYSA-N
XLogP2.70
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(7-hydroxy-7-methyl-6-oxononoxy)-3-phosphanylundecan-4-one
CID 90248450
(2,3,3-trimethyl-4-oxo-9-propan-2-yloxynonan-2-yl) 2-propan-2-yloxypropanoate
CID 89079295
2-(7-hydroxy-7-methyl-6-oxononoxy)-2-methyltridec-12-en-3-one
CID 170205344
1,6-di(propan-2-yloxy)hexane
CID 10899702
propyl 5-propan-2-yloxypentanoate
CID 161272990
11,11-dimethyl-1-propan-2-yloxydodecane-2,10-dione
CID 158079491
N-methyl-6-propan-2-yloxy-N-(2-propan-2-yloxyethyl)hexanamide
CID 167520219
4-propan-2-yloxybutan-2-one;7-propan-2-yloxyheptan-2-one;6-propan-2-yloxyhexan-2-one;5-propan-2-yloxypentan-2-one;1-propan-2-yloxypropan-2-one
CID 162021624
3-ethoxy-3-methyltridecan-4-one
CID 116746962
8-hydroxy-3,3-dimethyl-2-(6-oxoheptoxy)octan-4-one
CID 138721295
9-hydroxy-3-(7-iodo-7-methyl-6-oxooctoxy)-3-methylnonan-4-one
CID 121390120
6-butan-2-yloxyhexyl (E)-5-hydroxy-5-methyl-4-oxohept-2-enoate
CID 90440743

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one?
The IUPAC name of 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one (CID 89425948) is 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one.
What is the SMILES notation for 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one?
The canonical SMILES for 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one is CCC(C)(O)C(=O)CCCCCOC(C)C.
What is the InChIKey of 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one?
The InChIKey is NKABMFFAGGAQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O3/c1-5-13(4,15)12(14)9-7-6-8-10-16-11(2)3/h11,15H,5-10H2,1-4H3.
What are the key properties of 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one?
3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one has a molecular weight of 230.35 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-methyl-9-propan-2-yloxynonan-4-one is sourced from PubChem (CID 89425948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).