7-hexoxyheptan-2-one

C13H26O2 — CID 122428493

IUPAC7-hexoxyheptan-2-one
SMILESCCCCCCOCCCCCC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-8-11-15-12-9-6-7-10-13(2)14/h3-12H2,1-2H3
InChIKeyCFQCDDDRMYWDOU-UHFFFAOYSA-N
MW214.35 g/mol
LogP3.73
Rot. Bonds11

About 7-hexoxyheptan-2-one

7-hexoxyheptan-2-one (PubChem CID 122428493) has the molecular formula C13H26O2 and a molecular weight of 214.35 g/mol. Its IUPAC name is 7-hexoxyheptan-2-one.

Molecular Properties

Compound Name7-hexoxyheptan-2-one
PubChem CID122428493
Molecular FormulaC13H26O2
Molecular Weight214.35 g/mol
Exact Mass214.19
IUPAC Name7-hexoxyheptan-2-one
SMILESCCCCCCOCCCCCC(C)=O
InChIInChI=1S/C13H26O2/c1-3-4-5-8-11-15-12-9-6-7-10-13(2)14/h3-12H2,1-2H3
InChIKeyCFQCDDDRMYWDOU-UHFFFAOYSA-N
XLogP3.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.35
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-hexoxyheptan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-butoxyundecan-2-one
CID 175547866
4-nonoxybutan-2-one
CID 175477614
6-[2-(2-propoxyethoxy)ethoxy]hexan-2-one
CID 58427327
octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
nonatriacontan-2-one
CID 141365496
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487

Frequently Asked Questions

What is the IUPAC name of 7-hexoxyheptan-2-one?
The IUPAC name of 7-hexoxyheptan-2-one (CID 122428493) is 7-hexoxyheptan-2-one.
What is the SMILES notation for 7-hexoxyheptan-2-one?
The canonical SMILES for 7-hexoxyheptan-2-one is CCCCCCOCCCCCC(C)=O.
What is the InChIKey of 7-hexoxyheptan-2-one?
The InChIKey is CFQCDDDRMYWDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O2/c1-3-4-5-8-11-15-12-9-6-7-10-13(2)14/h3-12H2,1-2H3.
What are the key properties of 7-hexoxyheptan-2-one?
7-hexoxyheptan-2-one has a molecular weight of 214.35 g/mol, XLogP of 3.73, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hexoxyheptan-2-one is sourced from PubChem (CID 122428493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).