trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane

C9H16O — CID 134945840

IUPACtrans-(1S,2S)-1-ethenoxy-2-methylcyclohexane
SMILESC=CO[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H16O/c1-3-10-9-7-5-4-6-8(9)2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyTXMXJRPHQSCVFS-IUCAKERBSA-N
MW140.23 g/mol
LogP2.73
Rot. Bonds2

About trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane

trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane (PubChem CID 134945840) has the molecular formula C9H16O and a molecular weight of 140.23 g/mol. Its IUPAC name is trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane.

Molecular Properties

Compound Nametrans-(1S,2S)-1-ethenoxy-2-methylcyclohexane
PubChem CID134945840
Molecular FormulaC9H16O
Molecular Weight140.23 g/mol
Exact Mass140.12
IUPAC Nametrans-(1S,2S)-1-ethenoxy-2-methylcyclohexane
SMILESC=CO[C@H]1CCCC[C@@H]1C
InChIInChI=1S/C9H16O/c1-3-10-9-7-5-4-6-8(9)2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1
InChIKeyTXMXJRPHQSCVFS-IUCAKERBSA-N
XLogP2.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.23
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane?
The IUPAC name of trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane (CID 134945840) is trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane.
What is the SMILES notation for trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane?
The canonical SMILES for trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane is C=CO[C@H]1CCCC[C@@H]1C.
What is the InChIKey of trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane?
The InChIKey is TXMXJRPHQSCVFS-IUCAKERBSA-N. The full InChI is InChI=1S/C9H16O/c1-3-10-9-7-5-4-6-8(9)2/h3,8-9H,1,4-7H2,2H3/t8-,9-/m0/s1.
What are the key properties of trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane?
trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane has a molecular weight of 140.23 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-ethenoxy-2-methylcyclohexane is sourced from PubChem (CID 134945840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).