2-methoxy-2,5,5-trimethylhexan-3-one

C10H20O2 — CID 159398814

IUPAC2-methoxy-2,5,5-trimethylhexan-3-one
SMILESCOC(C)(C)C(=O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(2,3)7-8(11)10(4,5)12-6/h7H2,1-6H3
InChIKeyZACUMQQYRKHNHR-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds3

About 2-methoxy-2,5,5-trimethylhexan-3-one

2-methoxy-2,5,5-trimethylhexan-3-one (PubChem CID 159398814) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 2-methoxy-2,5,5-trimethylhexan-3-one.

Molecular Properties

Compound Name2-methoxy-2,5,5-trimethylhexan-3-one
PubChem CID159398814
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name2-methoxy-2,5,5-trimethylhexan-3-one
SMILESCOC(C)(C)C(=O)CC(C)(C)C
InChIInChI=1S/C10H20O2/c1-9(2,3)7-8(11)10(4,5)12-6/h7H2,1-6H3
InChIKeyZACUMQQYRKHNHR-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-hydroxy-3-methoxy-3-methylbutan-2-one
CID 126974632
2-methoxy-2,6,6-trimethylheptan-3-one
CID 79196927
1-amino-3-methoxy-3-methylbutan-2-one
CID 103022654
1-chloro-3-methoxy-3-methylbutan-2-one
CID 12922156
2,2-dimethoxy-5,5-dimethyl-3-oxohexanal
CID 88526122
1,1,5-trimethoxy-5-methylhexane-2,4-dione
CID 165484291
2-methoxy-2-methylpropanoate
CID 21283494
1-(4-fluorophenyl)-3-methoxy-3-methylbutan-2-one
CID 79197747
7-amino-2,2,5,5,6,6,7-heptamethyloctan-4-one
CID 89393611
methyl 6,6-dimethyl-4-oxoheptanoate
CID 13350540
3,3-dimethylbutanoylperoxy 3,3-dimethylbutaneperoxoate
CID 54039379
CID 159178711
CID 159178711

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-2,5,5-trimethylhexan-3-one?
The IUPAC name of 2-methoxy-2,5,5-trimethylhexan-3-one (CID 159398814) is 2-methoxy-2,5,5-trimethylhexan-3-one.
What is the SMILES notation for 2-methoxy-2,5,5-trimethylhexan-3-one?
The canonical SMILES for 2-methoxy-2,5,5-trimethylhexan-3-one is COC(C)(C)C(=O)CC(C)(C)C.
What is the InChIKey of 2-methoxy-2,5,5-trimethylhexan-3-one?
The InChIKey is ZACUMQQYRKHNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-9(2,3)7-8(11)10(4,5)12-6/h7H2,1-6H3.
What are the key properties of 2-methoxy-2,5,5-trimethylhexan-3-one?
2-methoxy-2,5,5-trimethylhexan-3-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-2,5,5-trimethylhexan-3-one is sourced from PubChem (CID 159398814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).