trans-(2S,12S)-2,12-dichlorocyclododecan-1-one

C12H20Cl2O — CID 98133852

IUPACtrans-(2S,12S)-2,12-dichlorocyclododecan-1-one
SMILESO=C1[C@@H](Cl)CCCCCCCCC[C@@H]1Cl
InChIInChI=1S/C12H20Cl2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2/t10-,11-/m0/s1
InChIKeyMEHFXKFLCAZPSE-QWRGUYRKSA-N
MW251.20 g/mol
LogP4.29
Rot. Bonds

About trans-(2S,12S)-2,12-dichlorocyclododecan-1-one

trans-(2S,12S)-2,12-dichlorocyclododecan-1-one (PubChem CID 98133852) has the molecular formula C12H20Cl2O and a molecular weight of 251.20 g/mol. Its IUPAC name is trans-(2S,12S)-2,12-dichlorocyclododecan-1-one.

Molecular Properties

Compound Nametrans-(2S,12S)-2,12-dichlorocyclododecan-1-one
PubChem CID98133852
Molecular FormulaC12H20Cl2O
Molecular Weight251.20 g/mol
Exact Mass250.09
IUPAC Nametrans-(2S,12S)-2,12-dichlorocyclododecan-1-one
SMILESO=C1[C@@H](Cl)CCCCCCCCC[C@@H]1Cl
InChIInChI=1S/C12H20Cl2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2/t10-,11-/m0/s1
InChIKeyMEHFXKFLCAZPSE-QWRGUYRKSA-N
XLogP4.29
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(2S,12S)-2,12-dichlorocyclododecan-1-one?
The IUPAC name of trans-(2S,12S)-2,12-dichlorocyclododecan-1-one (CID 98133852) is trans-(2S,12S)-2,12-dichlorocyclododecan-1-one.
What is the SMILES notation for trans-(2S,12S)-2,12-dichlorocyclododecan-1-one?
The canonical SMILES for trans-(2S,12S)-2,12-dichlorocyclododecan-1-one is O=C1[C@@H](Cl)CCCCCCCCC[C@@H]1Cl.
What is the InChIKey of trans-(2S,12S)-2,12-dichlorocyclododecan-1-one?
The InChIKey is MEHFXKFLCAZPSE-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H20Cl2O/c13-10-8-6-4-2-1-3-5-7-9-11(14)12(10)15/h10-11H,1-9H2/t10-,11-/m0/s1.
What are the key properties of trans-(2S,12S)-2,12-dichlorocyclododecan-1-one?
trans-(2S,12S)-2,12-dichlorocyclododecan-1-one has a molecular weight of 251.20 g/mol, XLogP of 4.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,12S)-2,12-dichlorocyclododecan-1-one is sourced from PubChem (CID 98133852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).