(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene

C11H18O — CID 155573435

IUPAC(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene
SMILESC=CO[C@@H]1C(C)=CC[C@@H](C)[C@H]1C
InChIInChI=1S/C11H18O/c1-5-12-11-9(3)7-6-8(2)10(11)4/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11-/m1/s1
InChIKeyIFRMYSTUDBMBDI-FBIMIBRVSA-N
MW166.26 g/mol
LogP3.14
Rot. Bonds2

About (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene

(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene (PubChem CID 155573435) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene.

Molecular Properties

Compound Name(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene
PubChem CID155573435
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene
SMILESC=CO[C@@H]1C(C)=CC[C@@H](C)[C@H]1C
InChIInChI=1S/C11H18O/c1-5-12-11-9(3)7-6-8(2)10(11)4/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11-/m1/s1
InChIKeyIFRMYSTUDBMBDI-FBIMIBRVSA-N
XLogP3.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene?
The IUPAC name of (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene (CID 155573435) is (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene.
What is the SMILES notation for (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene?
The canonical SMILES for (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene is C=CO[C@@H]1C(C)=CC[C@@H](C)[C@H]1C.
What is the InChIKey of (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene?
The InChIKey is IFRMYSTUDBMBDI-FBIMIBRVSA-N. The full InChI is InChI=1S/C11H18O/c1-5-12-11-9(3)7-6-8(2)10(11)4/h5,7-8,10-11H,1,6H2,2-4H3/t8-,10-,11-/m1/s1.
What are the key properties of (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene?
(4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene has a molecular weight of 166.26 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S)-6-ethenoxy-1,4,5-trimethylcyclohexene is sourced from PubChem (CID 155573435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).