trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane

C9H17ClO — CID 22213416

IUPACtrans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane
SMILESCOC[C@H]1CCCC[C@@H]1CCl
InChIInChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyGVSPXIWIDULWNL-RKDXNWHRSA-N
MW176.69 g/mol
LogP2.68
Rot. Bonds3

About trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane

trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane (PubChem CID 22213416) has the molecular formula C9H17ClO and a molecular weight of 176.69 g/mol. Its IUPAC name is trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane
PubChem CID22213416
Molecular FormulaC9H17ClO
Molecular Weight176.69 g/mol
Exact Mass176.10
IUPAC Nametrans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane
SMILESCOC[C@H]1CCCC[C@@H]1CCl
InChIInChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1
InChIKeyGVSPXIWIDULWNL-RKDXNWHRSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.69
LogP ≤ 52.68
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-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The IUPAC name of trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane (CID 22213416) is trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane.
What is the SMILES notation for trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The canonical SMILES for trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane is COC[C@H]1CCCC[C@@H]1CCl.
What is the InChIKey of trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
The InChIKey is GVSPXIWIDULWNL-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17ClO/c1-11-7-9-5-3-2-4-8(9)6-10/h8-9H,2-7H2,1H3/t8-,9-/m1/s1.
What are the key properties of trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane?
trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane has a molecular weight of 176.69 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-(chloromethyl)-2-(methoxymethyl)cyclohexane is sourced from PubChem (CID 22213416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).