5-butan-2-yloxy-1-methylcyclohexa-1,3-diene

C11H18O — CID 89165771

IUPAC5-butan-2-yloxy-1-methylcyclohexa-1,3-diene
SMILESCCC(C)OC1C=CC=C(C)C1
InChIInChI=1S/C11H18O/c1-4-10(3)12-11-7-5-6-9(2)8-11/h5-7,10-11H,4,8H2,1-3H3
InChIKeyQVPVUHXHCIICMF-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.08
Rot. Bonds3

About 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene

5-butan-2-yloxy-1-methylcyclohexa-1,3-diene (PubChem CID 89165771) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butan-2-yloxy-1-methylcyclohexa-1,3-diene
PubChem CID89165771
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-butan-2-yloxy-1-methylcyclohexa-1,3-diene
SMILESCCC(C)OC1C=CC=C(C)C1
InChIInChI=1S/C11H18O/c1-4-10(3)12-11-7-5-6-9(2)8-11/h5-7,10-11H,4,8H2,1-3H3
InChIKeyQVPVUHXHCIICMF-UHFFFAOYSA-N
XLogP3.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene?
The IUPAC name of 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene (CID 89165771) is 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene.
What is the SMILES notation for 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene?
The canonical SMILES for 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene is CCC(C)OC1C=CC=C(C)C1.
What is the InChIKey of 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene?
The InChIKey is QVPVUHXHCIICMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-4-10(3)12-11-7-5-6-9(2)8-11/h5-7,10-11H,4,8H2,1-3H3.
What are the key properties of 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene?
5-butan-2-yloxy-1-methylcyclohexa-1,3-diene has a molecular weight of 166.26 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yloxy-1-methylcyclohexa-1,3-diene is sourced from PubChem (CID 89165771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).