trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane

C11H22O — CID 10920954

IUPACtrans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane
SMILESCCO[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C11H22O/c1-5-12-10-6-9(2)7-11(3,4)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJVBNHJDWWBSWLE-UWVGGRQHSA-N
MW170.30 g/mol
LogP3.24
Rot. Bonds2

About trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane

trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane (PubChem CID 10920954) has the molecular formula C11H22O and a molecular weight of 170.30 g/mol. Its IUPAC name is trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane.

Molecular Properties

Compound Nametrans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane
PubChem CID10920954
Molecular FormulaC11H22O
Molecular Weight170.30 g/mol
Exact Mass170.17
IUPAC Nametrans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane
SMILESCCO[C@H]1C[C@H](C)CC(C)(C)C1
InChIInChI=1S/C11H22O/c1-5-12-10-6-9(2)7-11(3,4)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJVBNHJDWWBSWLE-UWVGGRQHSA-N
XLogP3.24
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.30
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane?
The IUPAC name of trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane (CID 10920954) is trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane.
What is the SMILES notation for trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane?
The canonical SMILES for trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane is CCO[C@H]1C[C@H](C)CC(C)(C)C1.
What is the InChIKey of trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane?
The InChIKey is JVBNHJDWWBSWLE-UWVGGRQHSA-N. The full InChI is InChI=1S/C11H22O/c1-5-12-10-6-9(2)7-11(3,4)8-10/h9-10H,5-8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane?
trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane has a molecular weight of 170.30 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(3S,5R)-3-ethoxy-1,1,5-trimethylcyclohexane is sourced from PubChem (CID 10920954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).