3-methoxy-3,6-dimethylheptan-2-one

C10H20O2 — CID 83226725

IUPAC3-methoxy-3,6-dimethylheptan-2-one
SMILESCOC(C)(CCC(C)C)C(C)=O
InChIInChI=1S/C10H20O2/c1-8(2)6-7-10(4,12-5)9(3)11/h8H,6-7H2,1-5H3
InChIKeyDWRUXXFLKFJBIT-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds5

About 3-methoxy-3,6-dimethylheptan-2-one

3-methoxy-3,6-dimethylheptan-2-one (PubChem CID 83226725) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methoxy-3,6-dimethylheptan-2-one.

Molecular Properties

Compound Name3-methoxy-3,6-dimethylheptan-2-one
PubChem CID83226725
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methoxy-3,6-dimethylheptan-2-one
SMILESCOC(C)(CCC(C)C)C(C)=O
InChIInChI=1S/C10H20O2/c1-8(2)6-7-10(4,12-5)9(3)11/h8H,6-7H2,1-5H3
InChIKeyDWRUXXFLKFJBIT-UHFFFAOYSA-N
XLogP2.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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-(1-Methoxycyclopentyl)ethan-1-one
CID 58834314
2-Methoxy-2,6-dimethylheptane-3,5-dione
CID 13719532
2,6-Dimethyl-6-methoxy-3,5-dodecanedione
CID 13719533
1-Fluoro-2-methoxy-4-methyl-2-[(1-methylcyclopropyl)methyl]pentan-3-one
CID 126560603
2-(2-Fluoroethoxy)-2,4-dimethylheptan-3-one
CID 130457075
4-Butyl-2-methoxy-2,6-dimethylheptane-3,5-dione
CID 85712331
5-Methoxy-5-methylnonane-2,4-dione
CID 12416285
2-Methoxy-2-methylhexan-3-one
CID 12696416
3-Methoxy-3-methyloctan-2-one
CID 20977214
3-Methoxy-6-methylheptan-2-one
CID 50994793
1-Methoxy-3-methylhexan-2-one
CID 55270107
(3R)-3-cyclohexyl-3-methoxybutan-2-one
CID 58834294

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3,6-dimethylheptan-2-one?
The IUPAC name of 3-methoxy-3,6-dimethylheptan-2-one (CID 83226725) is 3-methoxy-3,6-dimethylheptan-2-one.
What is the SMILES notation for 3-methoxy-3,6-dimethylheptan-2-one?
The canonical SMILES for 3-methoxy-3,6-dimethylheptan-2-one is COC(C)(CCC(C)C)C(C)=O.
What is the InChIKey of 3-methoxy-3,6-dimethylheptan-2-one?
The InChIKey is DWRUXXFLKFJBIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-8(2)6-7-10(4,12-5)9(3)11/h8H,6-7H2,1-5H3.
What are the key properties of 3-methoxy-3,6-dimethylheptan-2-one?
3-methoxy-3,6-dimethylheptan-2-one has a molecular weight of 172.27 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-3,6-dimethylheptan-2-one is sourced from PubChem (CID 83226725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).