7-butoxy-6-hydroxy-4-methylheptan-3-one

C12H24O3 — CID 107263520

IUPAC7-butoxy-6-hydroxy-4-methylheptan-3-one
SMILESCCCCOCC(O)CC(C)C(=O)CC
InChIInChI=1S/C12H24O3/c1-4-6-7-15-9-11(13)8-10(3)12(14)5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyXPHGWKLPJJOZEK-UHFFFAOYSA-N
MW216.32 g/mol
LogP2.17
Rot. Bonds9

About 7-butoxy-6-hydroxy-4-methylheptan-3-one

7-butoxy-6-hydroxy-4-methylheptan-3-one (PubChem CID 107263520) has the molecular formula C12H24O3 and a molecular weight of 216.32 g/mol. Its IUPAC name is 7-butoxy-6-hydroxy-4-methylheptan-3-one.

Molecular Properties

Compound Name7-butoxy-6-hydroxy-4-methylheptan-3-one
PubChem CID107263520
Molecular FormulaC12H24O3
Molecular Weight216.32 g/mol
Exact Mass216.17
IUPAC Name7-butoxy-6-hydroxy-4-methylheptan-3-one
SMILESCCCCOCC(O)CC(C)C(=O)CC
InChIInChI=1S/C12H24O3/c1-4-6-7-15-9-11(13)8-10(3)12(14)5-2/h10-11,13H,4-9H2,1-3H3
InChIKeyXPHGWKLPJJOZEK-UHFFFAOYSA-N
XLogP2.17
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.32
LogP ≤ 52.17
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

(2R)-1-butoxybutan-2-ol
CID 27255938
(2R)-1-[2-(2-butoxyethoxy)ethoxy]-3-[2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethoxy]propan-2-ol
CID 92518845
1-butoxypropan-2-ol;propanoic acid
CID 87504807
5-butoxy-2-tert-butyl-4-hydroxypentanoic acid
CID 107263672
(2R)-1-butoxy-3-methoxypropan-2-ol
CID 89035731
(2S)-1-butoxypropan-2-ol
CID 54289557
3-[bis(3-butoxy-2-hydroxypropyl)amino]butan-2-one
CID 89130690
(2R)-1-amino-3-butoxypropan-2-ol
CID 34176667
(2S)-1-butoxy-3-chloropropan-2-ol
CID 36688277
methyl (2R)-3-butoxy-2-methylpropanoate
CID 88918019
3-(2-butoxyethoxy)-2-methylpropanoic acid
CID 43537971
N-(3-butoxy-2-hydroxypropyl)acetamide
CID 45119319

Frequently Asked Questions

What is the IUPAC name of 7-butoxy-6-hydroxy-4-methylheptan-3-one?
The IUPAC name of 7-butoxy-6-hydroxy-4-methylheptan-3-one (CID 107263520) is 7-butoxy-6-hydroxy-4-methylheptan-3-one.
What is the SMILES notation for 7-butoxy-6-hydroxy-4-methylheptan-3-one?
The canonical SMILES for 7-butoxy-6-hydroxy-4-methylheptan-3-one is CCCCOCC(O)CC(C)C(=O)CC.
What is the InChIKey of 7-butoxy-6-hydroxy-4-methylheptan-3-one?
The InChIKey is XPHGWKLPJJOZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3/c1-4-6-7-15-9-11(13)8-10(3)12(14)5-2/h10-11,13H,4-9H2,1-3H3.
What are the key properties of 7-butoxy-6-hydroxy-4-methylheptan-3-one?
7-butoxy-6-hydroxy-4-methylheptan-3-one has a molecular weight of 216.32 g/mol, XLogP of 2.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butoxy-6-hydroxy-4-methylheptan-3-one is sourced from PubChem (CID 107263520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).