(113C)cyclohexanone

C6H10O — CID 12998639

IUPAC(113C)cyclohexanone
SMILESO=[13C]1CCCCC1
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i6+1
InChIKeyJHIVVAPYMSGYDF-PTQBSOBMSA-N
MW99.14 g/mol
LogP1.52
Rot. Bonds

About (113C)cyclohexanone

(113C)cyclohexanone (PubChem CID 12998639) has the molecular formula C6H10O and a molecular weight of 99.14 g/mol. Its IUPAC name is (113C)cyclohexanone.

Molecular Properties

Compound Name(113C)cyclohexanone
PubChem CID12998639
Molecular FormulaC6H10O
Molecular Weight99.14 g/mol
Exact Mass99.08
IUPAC Name(113C)cyclohexanone
SMILESO=[13C]1CCCCC1
InChIInChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i6+1
InChIKeyJHIVVAPYMSGYDF-PTQBSOBMSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50099.14
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (113C)cyclohexanone?
The IUPAC name of (113C)cyclohexanone (CID 12998639) is (113C)cyclohexanone.
What is the SMILES notation for (113C)cyclohexanone?
The canonical SMILES for (113C)cyclohexanone is O=[13C]1CCCCC1.
What is the InChIKey of (113C)cyclohexanone?
The InChIKey is JHIVVAPYMSGYDF-PTQBSOBMSA-N. The full InChI is InChI=1S/C6H10O/c7-6-4-2-1-3-5-6/h1-5H2/i6+1.
What are the key properties of (113C)cyclohexanone?
(113C)cyclohexanone has a molecular weight of 99.14 g/mol, XLogP of 1.52, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (113C)cyclohexanone is sourced from PubChem (CID 12998639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).