7,7-dimethoxyheptan-2-one

C9H18O3 — CID 11030320

IUPAC7,7-dimethoxyheptan-2-one
SMILESCOC(CCCCC(C)=O)OC
InChIInChI=1S/C9H18O3/c1-8(10)6-4-5-7-9(11-2)12-3/h9H,4-7H2,1-3H3
InChIKeyXHDQZRPNGLIVHF-UHFFFAOYSA-N
MW174.24 g/mol
LogP1.75
Rot. Bonds7

About 7,7-dimethoxyheptan-2-one

7,7-dimethoxyheptan-2-one (PubChem CID 11030320) has the molecular formula C9H18O3 and a molecular weight of 174.24 g/mol. Its IUPAC name is 7,7-dimethoxyheptan-2-one.

Molecular Properties

Compound Name7,7-dimethoxyheptan-2-one
PubChem CID11030320
Molecular FormulaC9H18O3
Molecular Weight174.24 g/mol
Exact Mass174.13
IUPAC Name7,7-dimethoxyheptan-2-one
SMILESCOC(CCCCC(C)=O)OC
InChIInChI=1S/C9H18O3/c1-8(10)6-4-5-7-9(11-2)12-3/h9H,4-7H2,1-3H3
InChIKeyXHDQZRPNGLIVHF-UHFFFAOYSA-N
XLogP1.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,7-dimethoxyheptan-2-one?
The IUPAC name of 7,7-dimethoxyheptan-2-one (CID 11030320) is 7,7-dimethoxyheptan-2-one.
What is the SMILES notation for 7,7-dimethoxyheptan-2-one?
The canonical SMILES for 7,7-dimethoxyheptan-2-one is COC(CCCCC(C)=O)OC.
What is the InChIKey of 7,7-dimethoxyheptan-2-one?
The InChIKey is XHDQZRPNGLIVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3/c1-8(10)6-4-5-7-9(11-2)12-3/h9H,4-7H2,1-3H3.
What are the key properties of 7,7-dimethoxyheptan-2-one?
7,7-dimethoxyheptan-2-one has a molecular weight of 174.24 g/mol, XLogP of 1.75, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-dimethoxyheptan-2-one is sourced from PubChem (CID 11030320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).