6-cycloheptyloxyhexan-2-one

C13H24O2 — CID 61069930

IUPAC6-cycloheptyloxyhexan-2-one
SMILESCC(=O)CCCCOC1CCCCCC1
InChIInChI=1S/C13H24O2/c1-12(14)8-6-7-11-15-13-9-4-2-3-5-10-13/h13H,2-11H2,1H3
InChIKeyVSIILDCLMFAPNI-UHFFFAOYSA-N
MW212.33 g/mol
LogP3.49
Rot. Bonds6

About 6-cycloheptyloxyhexan-2-one

6-cycloheptyloxyhexan-2-one (PubChem CID 61069930) has the molecular formula C13H24O2 and a molecular weight of 212.33 g/mol. Its IUPAC name is 6-cycloheptyloxyhexan-2-one.

Molecular Properties

Compound Name6-cycloheptyloxyhexan-2-one
PubChem CID61069930
Molecular FormulaC13H24O2
Molecular Weight212.33 g/mol
Exact Mass212.18
IUPAC Name6-cycloheptyloxyhexan-2-one
SMILESCC(=O)CCCCOC1CCCCCC1
InChIInChI=1S/C13H24O2/c1-12(14)8-6-7-11-15-13-9-4-2-3-5-10-13/h13H,2-11H2,1H3
InChIKeyVSIILDCLMFAPNI-UHFFFAOYSA-N
XLogP3.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.33
LogP ≤ 53.49
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

8-cycloheptyloxyoctoxycycloheptane
CID 173292672
13-[(2S)-oxan-2-yl]oxytridecan-2-one
CID 129363277
3-cyclohexyloxypropyl 2-methylprop-2-enoate
CID 139688731
5-cyclohexyloxy-2-methylidenepentanoic acid
CID 66778436
pentadecoxycyclopentane
CID 155570194
octoxycyclopentane
CID 14691467
6-methylheptoxycyclohexane
CID 66984925
cyclohexane;octan-1-ol;octoxycyclohexane
CID 157453756
3-methoxypropoxycyclooctane
CID 68608033
9-(hydroxymethoxy)nonan-2-one
CID 171562629
3-cyclopentyloxypropanoic acid
CID 24706641
N-(4-acetylcyclohexyl)-4-cyclohexyloxybutanamide
CID 177358183

Frequently Asked Questions

What is the IUPAC name of 6-cycloheptyloxyhexan-2-one?
The IUPAC name of 6-cycloheptyloxyhexan-2-one (CID 61069930) is 6-cycloheptyloxyhexan-2-one.
What is the SMILES notation for 6-cycloheptyloxyhexan-2-one?
The canonical SMILES for 6-cycloheptyloxyhexan-2-one is CC(=O)CCCCOC1CCCCCC1.
What is the InChIKey of 6-cycloheptyloxyhexan-2-one?
The InChIKey is VSIILDCLMFAPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O2/c1-12(14)8-6-7-11-15-13-9-4-2-3-5-10-13/h13H,2-11H2,1H3.
What are the key properties of 6-cycloheptyloxyhexan-2-one?
6-cycloheptyloxyhexan-2-one has a molecular weight of 212.33 g/mol, XLogP of 3.49, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cycloheptyloxyhexan-2-one is sourced from PubChem (CID 61069930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).