4-hydroxy-2,2-dimethylheptan-3-one

C9H18O2 — CID 103453766

IUPAC4-hydroxy-2,2-dimethylheptan-3-one
SMILESCCCC(O)C(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-7(10)8(11)9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyVOJHEWAFYWGUQF-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.76
Rot. Bonds3

About 4-hydroxy-2,2-dimethylheptan-3-one

4-hydroxy-2,2-dimethylheptan-3-one (PubChem CID 103453766) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-hydroxy-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name4-hydroxy-2,2-dimethylheptan-3-one
PubChem CID103453766
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-hydroxy-2,2-dimethylheptan-3-one
SMILESCCCC(O)C(=O)C(C)(C)C
InChIInChI=1S/C9H18O2/c1-5-6-7(10)8(11)9(2,3)4/h7,10H,5-6H2,1-4H3
InChIKeyVOJHEWAFYWGUQF-UHFFFAOYSA-N
XLogP1.76
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4S)-4-hydroxy-2,2-dimethylhexan-3-one
CID 170275468
4-amino-2,2-dimethylheptan-3-one
CID 116554671
(2R)-1,2-dihydroxy-4,4-dimethylpentan-3-one;methane
CID 160834732
3-hydroxyhexan-2-one
CID 15525237
tert-butyl (2R)-2-hydroxypentanoate
CID 90988150
(2S)-2-hydroxypentanethioic S-acid
CID 87513804
2,2-dimethyl-4-octadecyldocosan-3-one
CID 169059642
3-hydroxy-2-oxohexanoic acid
CID 15110558
azane;2-hydroxypentanethioic S-acid
CID 173047921
methyl (3S)-3-hydroxy-5,5-dimethyl-4-oxohexanoate
CID 155654765
4-ethyl-2,2-dimethylhexan-3-one
CID 15584308
(2R)-1,2,5-trihydroxyoctane-3,4-dione
CID 123622046

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2,2-dimethylheptan-3-one?
The IUPAC name of 4-hydroxy-2,2-dimethylheptan-3-one (CID 103453766) is 4-hydroxy-2,2-dimethylheptan-3-one.
What is the SMILES notation for 4-hydroxy-2,2-dimethylheptan-3-one?
The canonical SMILES for 4-hydroxy-2,2-dimethylheptan-3-one is CCCC(O)C(=O)C(C)(C)C.
What is the InChIKey of 4-hydroxy-2,2-dimethylheptan-3-one?
The InChIKey is VOJHEWAFYWGUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-5-6-7(10)8(11)9(2,3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of 4-hydroxy-2,2-dimethylheptan-3-one?
4-hydroxy-2,2-dimethylheptan-3-one has a molecular weight of 158.24 g/mol, XLogP of 1.76, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2,2-dimethylheptan-3-one is sourced from PubChem (CID 103453766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).