5-butoxy-6-fluorocyclohexa-1,3-diene

C10H15FO — CID 118281991

IUPAC5-butoxy-6-fluorocyclohexa-1,3-diene
SMILESCCCCOC1C=CC=CC1F
InChIInChI=1S/C10H15FO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyJCBSHQZWZMAKQW-UHFFFAOYSA-N
MW170.23 g/mol
LogP2.64
Rot. Bonds4

About 5-butoxy-6-fluorocyclohexa-1,3-diene

5-butoxy-6-fluorocyclohexa-1,3-diene (PubChem CID 118281991) has the molecular formula C10H15FO and a molecular weight of 170.23 g/mol. Its IUPAC name is 5-butoxy-6-fluorocyclohexa-1,3-diene.

Molecular Properties

Compound Name5-butoxy-6-fluorocyclohexa-1,3-diene
PubChem CID118281991
Molecular FormulaC10H15FO
Molecular Weight170.23 g/mol
Exact Mass170.11
IUPAC Name5-butoxy-6-fluorocyclohexa-1,3-diene
SMILESCCCCOC1C=CC=CC1F
InChIInChI=1S/C10H15FO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7,9-10H,2-3,8H2,1H3
InChIKeyJCBSHQZWZMAKQW-UHFFFAOYSA-N
XLogP2.64
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-fluorocyclohexa-1,3-diene?
The IUPAC name of 5-butoxy-6-fluorocyclohexa-1,3-diene (CID 118281991) is 5-butoxy-6-fluorocyclohexa-1,3-diene.
What is the SMILES notation for 5-butoxy-6-fluorocyclohexa-1,3-diene?
The canonical SMILES for 5-butoxy-6-fluorocyclohexa-1,3-diene is CCCCOC1C=CC=CC1F.
What is the InChIKey of 5-butoxy-6-fluorocyclohexa-1,3-diene?
The InChIKey is JCBSHQZWZMAKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FO/c1-2-3-8-12-10-7-5-4-6-9(10)11/h4-7,9-10H,2-3,8H2,1H3.
What are the key properties of 5-butoxy-6-fluorocyclohexa-1,3-diene?
5-butoxy-6-fluorocyclohexa-1,3-diene has a molecular weight of 170.23 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-fluorocyclohexa-1,3-diene is sourced from PubChem (CID 118281991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).