(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene

C12H18O2 — CID 89200102

IUPAC(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene
SMILESC=CO[C@H]1CC=C(OCC)C=C[C@H]1C
InChIInChI=1S/C12H18O2/c1-4-13-11-7-6-10(3)12(9-8-11)14-5-2/h5-8,10,12H,2,4,9H2,1,3H3/t10-,12+/m1/s1
InChIKeyBEOXKKNJWZLANG-PWSUYJOCSA-N
MW194.27 g/mol
LogP3.03
Rot. Bonds4

About (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene

(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene (PubChem CID 89200102) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene.

Molecular Properties

Compound Name(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene
PubChem CID89200102
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene
SMILESC=CO[C@H]1CC=C(OCC)C=C[C@H]1C
InChIInChI=1S/C12H18O2/c1-4-13-11-7-6-10(3)12(9-8-11)14-5-2/h5-8,10,12H,2,4,9H2,1,3H3/t10-,12+/m1/s1
InChIKeyBEOXKKNJWZLANG-PWSUYJOCSA-N
XLogP3.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene?
The IUPAC name of (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene (CID 89200102) is (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene.
What is the SMILES notation for (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene?
The canonical SMILES for (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene is C=CO[C@H]1CC=C(OCC)C=C[C@H]1C.
What is the InChIKey of (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene?
The InChIKey is BEOXKKNJWZLANG-PWSUYJOCSA-N. The full InChI is InChI=1S/C12H18O2/c1-4-13-11-7-6-10(3)12(9-8-11)14-5-2/h5-8,10,12H,2,4,9H2,1,3H3/t10-,12+/m1/s1.
What are the key properties of (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene?
(5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene has a molecular weight of 194.27 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6S)-6-ethenoxy-2-ethoxy-5-methylcyclohepta-1,3-diene is sourced from PubChem (CID 89200102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).