cyclohexane;heptan-2-one

C13H26O — CID 159731064

IUPACcyclohexane;heptan-2-one
SMILESC1CCCCC1.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C6H12/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H2
InChIKeyNBFXAAFZHASFSR-UHFFFAOYSA-N
MW198.35 g/mol
LogP4.50
Rot. Bonds4

About cyclohexane;heptan-2-one

cyclohexane;heptan-2-one (PubChem CID 159731064) has the molecular formula C13H26O and a molecular weight of 198.35 g/mol. Its IUPAC name is cyclohexane;heptan-2-one.

Molecular Properties

Compound Namecyclohexane;heptan-2-one
PubChem CID159731064
Molecular FormulaC13H26O
Molecular Weight198.35 g/mol
Exact Mass198.20
IUPAC Namecyclohexane;heptan-2-one
SMILESC1CCCCC1.CCCCCC(C)=O
InChIInChI=1S/C7H14O.C6H12/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H2
InChIKeyNBFXAAFZHASFSR-UHFFFAOYSA-N
XLogP4.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.35
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

octadecakis(hexane);nonan-2-one
CID 173226284
nonan-2-one
CID 13187
decan-2-one
CID 12741
tricosan-2-one
CID 529806
docosan-2-one
CID 522660
nonatriacontan-2-one
CID 141365496
heptan-2-one;propanoic acid
CID 159366573
methanol;octan-2-one
CID 158579665
octan-2-one;platinum
CID 174910160
methane;octan-2-one
CID 159061487
nickel;octan-2-one
CID 174810035
sodium;ethane;heptadecan-2-one
CID 167668217

Frequently Asked Questions

What is the IUPAC name of cyclohexane;heptan-2-one?
The IUPAC name of cyclohexane;heptan-2-one (CID 159731064) is cyclohexane;heptan-2-one.
What is the SMILES notation for cyclohexane;heptan-2-one?
The canonical SMILES for cyclohexane;heptan-2-one is C1CCCCC1.CCCCCC(C)=O.
What is the InChIKey of cyclohexane;heptan-2-one?
The InChIKey is NBFXAAFZHASFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O.C6H12/c1-3-4-5-6-7(2)8;1-2-4-6-5-3-1/h3-6H2,1-2H3;1-6H2.
What are the key properties of cyclohexane;heptan-2-one?
cyclohexane;heptan-2-one has a molecular weight of 198.35 g/mol, XLogP of 4.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexane;heptan-2-one is sourced from PubChem (CID 159731064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).