1-methoxy-4,5,5-trimethylhexan-2-one

C10H20O2 — CID 115783352

IUPAC1-methoxy-4,5,5-trimethylhexan-2-one
SMILESCOCC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(10(2,3)4)6-9(11)7-12-5/h8H,6-7H2,1-5H3
InChIKeyCZBGYZXDIBSVJP-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.27
Rot. Bonds4

About 1-methoxy-4,5,5-trimethylhexan-2-one

1-methoxy-4,5,5-trimethylhexan-2-one (PubChem CID 115783352) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 1-methoxy-4,5,5-trimethylhexan-2-one.

Molecular Properties

Compound Name1-methoxy-4,5,5-trimethylhexan-2-one
PubChem CID115783352
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name1-methoxy-4,5,5-trimethylhexan-2-one
SMILESCOCC(=O)CC(C)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-8(10(2,3)4)6-9(11)7-12-5/h8H,6-7H2,1-5H3
InChIKeyCZBGYZXDIBSVJP-UHFFFAOYSA-N
XLogP2.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2,2-Dimethylpropyl)oxolan-3-one
CID 15399466
1-Ethoxy-5-methylhexan-2-one
CID 53670575
1-Hydroperoxy-3,3,5-trimethylhexan-2-one
CID 53779070
1-Methoxy-5-methylhexan-2-one
CID 54102695
1-Methoxy-3,5-dimethylhexan-2-one
CID 55269672
1-Methoxy-3-methylhexan-2-one
CID 55270107
1-(5,5-Dimethylhexoxy)-3,3-dimethylbutan-2-one
CID 58371247
1-(2-Methoxyethoxy)-5,5-dimethylhexan-2-one
CID 58408834
1-Ethoxy-5,5-dimethylhexan-2-one
CID 58459550
5,5,6,6-Tetramethyloxan-3-one
CID 59863858
1-Methoxy-5,5-dimethylhexan-2-one
CID 62620086
5-Methyl-1-propoxyhexan-2-one
CID 62621577

Frequently Asked Questions

What is the IUPAC name of 1-methoxy-4,5,5-trimethylhexan-2-one?
The IUPAC name of 1-methoxy-4,5,5-trimethylhexan-2-one (CID 115783352) is 1-methoxy-4,5,5-trimethylhexan-2-one.
What is the SMILES notation for 1-methoxy-4,5,5-trimethylhexan-2-one?
The canonical SMILES for 1-methoxy-4,5,5-trimethylhexan-2-one is COCC(=O)CC(C)C(C)(C)C.
What is the InChIKey of 1-methoxy-4,5,5-trimethylhexan-2-one?
The InChIKey is CZBGYZXDIBSVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(10(2,3)4)6-9(11)7-12-5/h8H,6-7H2,1-5H3.
What are the key properties of 1-methoxy-4,5,5-trimethylhexan-2-one?
1-methoxy-4,5,5-trimethylhexan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-4,5,5-trimethylhexan-2-one is sourced from PubChem (CID 115783352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).