7-methoxy-2,2-dimethylheptan-3-one

C10H20O2 — CID 58592140

IUPAC7-methoxy-2,2-dimethylheptan-3-one
SMILESCOCCCCC(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-10(2,3)9(11)7-5-6-8-12-4/h5-8H2,1-4H3
InChIKeyMVJXLXKXOKQNAC-UHFFFAOYSA-N
MW172.27 g/mol
LogP2.42
Rot. Bonds5

About 7-methoxy-2,2-dimethylheptan-3-one

7-methoxy-2,2-dimethylheptan-3-one (PubChem CID 58592140) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 7-methoxy-2,2-dimethylheptan-3-one.

Molecular Properties

Compound Name7-methoxy-2,2-dimethylheptan-3-one
PubChem CID58592140
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name7-methoxy-2,2-dimethylheptan-3-one
SMILESCOCCCCC(=O)C(C)(C)C
InChIInChI=1S/C10H20O2/c1-10(2,3)9(11)7-5-6-8-12-4/h5-8H2,1-4H3
InChIKeyMVJXLXKXOKQNAC-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(5,5-dimethyl-4-oxohexoxy)-2,2-dimethylhexan-3-one
CID 148963643
N-(2,2-dimethylpropanoyl)-9-methoxynonanamide
CID 54243530
17-methoxyheptadecan-2-one
CID 59530855
17,17-dimethyl-16-oxooctadecanoic acid
CID 139546409
2-methoxyethyl 5-methoxypentanoate
CID 58454735
12-methoxydodecanoyl 12-methoxydodecanoate
CID 57114790
5-ethyl-5-hydroxy-1-methoxyheptan-4-one
CID 103446928
methane;1-methoxy-4,4-dimethylpentan-3-one;N-(2-methoxyethyl)-2-methylpropan-2-amine
CID 158558331
N,7,7-trimethyl-6-oxooctanamide
CID 149454970
7-methoxy-2-oxoheptanoic acid
CID 91618473
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3,3-dimethylbutan-2-one
CID 113427120
2-(azepan-1-yl)-6-methoxy-2-methylhexan-3-one
CID 114854025

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2,2-dimethylheptan-3-one?
The IUPAC name of 7-methoxy-2,2-dimethylheptan-3-one (CID 58592140) is 7-methoxy-2,2-dimethylheptan-3-one.
What is the SMILES notation for 7-methoxy-2,2-dimethylheptan-3-one?
The canonical SMILES for 7-methoxy-2,2-dimethylheptan-3-one is COCCCCC(=O)C(C)(C)C.
What is the InChIKey of 7-methoxy-2,2-dimethylheptan-3-one?
The InChIKey is MVJXLXKXOKQNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-10(2,3)9(11)7-5-6-8-12-4/h5-8H2,1-4H3.
What are the key properties of 7-methoxy-2,2-dimethylheptan-3-one?
7-methoxy-2,2-dimethylheptan-3-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 7-methoxy-2,2-dimethylheptan-3-one is sourced from PubChem (CID 58592140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).