3-methoxy-3,4-dimethylheptan-2-one

C10H20O2 — CID 87291632

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

About 3-methoxy-3,4-dimethylheptan-2-one

3-methoxy-3,4-dimethylheptan-2-one (PubChem CID 87291632) has the molecular formula C10H20O2 and a molecular weight of 172.27 g/mol. Its IUPAC name is 3-methoxy-3,4-dimethylheptan-2-one.

Molecular Properties

Compound Name3-methoxy-3,4-dimethylheptan-2-one
PubChem CID87291632
Molecular FormulaC10H20O2
Molecular Weight172.27 g/mol
Exact Mass172.15
IUPAC Name3-methoxy-3,4-dimethylheptan-2-one
SMILESCCCC(C)C(C)(OC)C(C)=O
InChIInChI=1S/C10H20O2/c1-6-7-8(2)10(4,12-5)9(3)11/h8H,6-7H2,1-5H3
InChIKeyITFGRQJVGJBRQL-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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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-3,4-dimethylheptan-2-one?
The IUPAC name of 3-methoxy-3,4-dimethylheptan-2-one (CID 87291632) is 3-methoxy-3,4-dimethylheptan-2-one.
What is the SMILES notation for 3-methoxy-3,4-dimethylheptan-2-one?
The canonical SMILES for 3-methoxy-3,4-dimethylheptan-2-one is CCCC(C)C(C)(OC)C(C)=O.
What is the InChIKey of 3-methoxy-3,4-dimethylheptan-2-one?
The InChIKey is ITFGRQJVGJBRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2/c1-6-7-8(2)10(4,12-5)9(3)11/h8H,6-7H2,1-5H3.
What are the key properties of 3-methoxy-3,4-dimethylheptan-2-one?
3-methoxy-3,4-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-3,4-dimethylheptan-2-one is sourced from PubChem (CID 87291632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).