4-methoxy-3,5-dimethylhexan-2-one

C9H18O2 — CID 58201940

IUPAC4-methoxy-3,5-dimethylhexan-2-one
SMILESCOC(C(C)C)C(C)C(C)=O
InChIInChI=1S/C9H18O2/c1-6(2)9(11-5)7(3)8(4)10/h6-7,9H,1-5H3
InChIKeyGRPAWNDYTBQXKF-UHFFFAOYSA-N
MW158.24 g/mol
LogP1.88
Rot. Bonds4

About 4-methoxy-3,5-dimethylhexan-2-one

4-methoxy-3,5-dimethylhexan-2-one (PubChem CID 58201940) has the molecular formula C9H18O2 and a molecular weight of 158.24 g/mol. Its IUPAC name is 4-methoxy-3,5-dimethylhexan-2-one.

Molecular Properties

Compound Name4-methoxy-3,5-dimethylhexan-2-one
PubChem CID58201940
Molecular FormulaC9H18O2
Molecular Weight158.24 g/mol
Exact Mass158.13
IUPAC Name4-methoxy-3,5-dimethylhexan-2-one
SMILESCOC(C(C)C)C(C)C(C)=O
InChIInChI=1S/C9H18O2/c1-6(2)9(11-5)7(3)8(4)10/h6-7,9H,1-5H3
InChIKeyGRPAWNDYTBQXKF-UHFFFAOYSA-N
XLogP1.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.24
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(dimethylamino)-4-methoxy-5-methylhexan-2-one
CID 58883186
methyl N-[(3S,4S)-4-methoxy-5-methyl-2-oxohexan-3-yl]carbamate
CID 134568233
3,4-dimethylpentan-2-one;sulfane
CID 158809949
3,4,5-trimethoxy-2,6-dimethylheptane
CID 58100186
4-methoxy-3,6-dimethylheptane-2,5-dione
CID 58201906
(2R,3R)-2-amino-3-methoxy-4-methylpentanoic acid
CID 131230204
methyl (2S,3S)-2-iodo-3-methoxy-4-methylpentanoate
CID 101058369
bis((3R,4R)-3,4-dimethoxy-2,5-dimethylhexane);pentakis((3R,4R)-2,3,4,5-tetramethylhexane)
CID 159672418
2,4-dimethylpentan-3-yl methyl carbonate
CID 59320466
methyl (3R,4S)-3,4-dimethyl-5-oxohexanoate
CID 170849534
3-hydroxy-4-methoxypentan-2-one
CID 100919894
bis(2,4-dimethylpentan-3-yl) carbonate
CID 87168840

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3,5-dimethylhexan-2-one?
The IUPAC name of 4-methoxy-3,5-dimethylhexan-2-one (CID 58201940) is 4-methoxy-3,5-dimethylhexan-2-one.
What is the SMILES notation for 4-methoxy-3,5-dimethylhexan-2-one?
The canonical SMILES for 4-methoxy-3,5-dimethylhexan-2-one is COC(C(C)C)C(C)C(C)=O.
What is the InChIKey of 4-methoxy-3,5-dimethylhexan-2-one?
The InChIKey is GRPAWNDYTBQXKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2/c1-6(2)9(11-5)7(3)8(4)10/h6-7,9H,1-5H3.
What are the key properties of 4-methoxy-3,5-dimethylhexan-2-one?
4-methoxy-3,5-dimethylhexan-2-one has a molecular weight of 158.24 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3,5-dimethylhexan-2-one is sourced from PubChem (CID 58201940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).