2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene

C11H18O — CID 18636075

IUPAC2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene
SMILESCC[C@H](C)COC1=CCCC=C1
InChIInChI=1S/C11H18O/c1-3-10(2)9-12-11-7-5-4-6-8-11/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-/m0/s1
InChIKeyRGLNZUSRGQJIFK-JTQLQIEISA-N
MW166.26 g/mol
LogP3.28
Rot. Bonds4

About 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene

2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene (PubChem CID 18636075) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene.

Molecular Properties

Compound Name2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene
PubChem CID18636075
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene
SMILESCC[C@H](C)COC1=CCCC=C1
InChIInChI=1S/C11H18O/c1-3-10(2)9-12-11-7-5-4-6-8-11/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-/m0/s1
InChIKeyRGLNZUSRGQJIFK-JTQLQIEISA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene?
The IUPAC name of 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene (CID 18636075) is 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene.
What is the SMILES notation for 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene?
The canonical SMILES for 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene is CC[C@H](C)COC1=CCCC=C1.
What is the InChIKey of 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene?
The InChIKey is RGLNZUSRGQJIFK-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18O/c1-3-10(2)9-12-11-7-5-4-6-8-11/h5,7-8,10H,3-4,6,9H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene?
2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-methylbutoxy]cyclohexa-1,3-diene is sourced from PubChem (CID 18636075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).