5-butyl-2-methoxycyclohexa-1,3-diene

C11H18O — CID 12596748

IUPAC5-butyl-2-methoxycyclohexa-1,3-diene
SMILESCCCCC1C=CC(OC)=CC1
InChIInChI=1S/C11H18O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6,8-10H,3-5,7H2,1-2H3
InChIKeyIUEMTQPBIYEZSI-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.28
Rot. Bonds4

About 5-butyl-2-methoxycyclohexa-1,3-diene

5-butyl-2-methoxycyclohexa-1,3-diene (PubChem CID 12596748) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 5-butyl-2-methoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butyl-2-methoxycyclohexa-1,3-diene
PubChem CID12596748
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name5-butyl-2-methoxycyclohexa-1,3-diene
SMILESCCCCC1C=CC(OC)=CC1
InChIInChI=1S/C11H18O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6,8-10H,3-5,7H2,1-2H3
InChIKeyIUEMTQPBIYEZSI-UHFFFAOYSA-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 5-butyl-2-methoxycyclohexa-1,3-diene?
The IUPAC name of 5-butyl-2-methoxycyclohexa-1,3-diene (CID 12596748) is 5-butyl-2-methoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-butyl-2-methoxycyclohexa-1,3-diene?
The canonical SMILES for 5-butyl-2-methoxycyclohexa-1,3-diene is CCCCC1C=CC(OC)=CC1.
What is the InChIKey of 5-butyl-2-methoxycyclohexa-1,3-diene?
The InChIKey is IUEMTQPBIYEZSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-4-5-10-6-8-11(12-2)9-7-10/h6,8-10H,3-5,7H2,1-2H3.
What are the key properties of 5-butyl-2-methoxycyclohexa-1,3-diene?
5-butyl-2-methoxycyclohexa-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 5-butyl-2-methoxycyclohexa-1,3-diene is sourced from PubChem (CID 12596748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).