(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene

C10H18O — CID 89416116

IUPAC(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene
SMILESCO[C@H]1CC(C)=C(C)[C@@H](C)C1
InChIInChI=1S/C10H18O/c1-7-5-10(11-4)6-8(2)9(7)3/h7,10H,5-6H2,1-4H3/t7-,10+/m0/s1
InChIKeyBJINJHPXBJPFSH-OIBJUYFYSA-N
MW154.25 g/mol
LogP2.77
Rot. Bonds1

About (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene

(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene (PubChem CID 89416116) has the molecular formula C10H18O and a molecular weight of 154.25 g/mol. Its IUPAC name is (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene.

Molecular Properties

Compound Name(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene
PubChem CID89416116
Molecular FormulaC10H18O
Molecular Weight154.25 g/mol
Exact Mass154.14
IUPAC Name(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene
SMILESCO[C@H]1CC(C)=C(C)[C@@H](C)C1
InChIInChI=1S/C10H18O/c1-7-5-10(11-4)6-8(2)9(7)3/h7,10H,5-6H2,1-4H3/t7-,10+/m0/s1
InChIKeyBJINJHPXBJPFSH-OIBJUYFYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene?
The IUPAC name of (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene (CID 89416116) is (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene.
What is the SMILES notation for (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene?
The canonical SMILES for (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene is CO[C@H]1CC(C)=C(C)[C@@H](C)C1.
What is the InChIKey of (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene?
The InChIKey is BJINJHPXBJPFSH-OIBJUYFYSA-N. The full InChI is InChI=1S/C10H18O/c1-7-5-10(11-4)6-8(2)9(7)3/h7,10H,5-6H2,1-4H3/t7-,10+/m0/s1.
What are the key properties of (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene?
(3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene has a molecular weight of 154.25 g/mol, XLogP of 2.77, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-5-methoxy-1,2,3-trimethylcyclohexene is sourced from PubChem (CID 89416116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).