5-bromo-5-butoxycyclohexa-1,3-diene

C10H15BrO — CID 70148647

IUPAC5-bromo-5-butoxycyclohexa-1,3-diene
SMILESCCCCOC1(Br)C=CC=CC1
InChIInChI=1S/C10H15BrO/c1-2-3-9-12-10(11)7-5-4-6-8-10/h4-7H,2-3,8-9H2,1H3
InChIKeyDEYQLKFAQWUDTM-UHFFFAOYSA-N
MW231.13 g/mol
LogP3.41
Rot. Bonds4

About 5-bromo-5-butoxycyclohexa-1,3-diene

5-bromo-5-butoxycyclohexa-1,3-diene (PubChem CID 70148647) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 5-bromo-5-butoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name5-bromo-5-butoxycyclohexa-1,3-diene
PubChem CID70148647
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name5-bromo-5-butoxycyclohexa-1,3-diene
SMILESCCCCOC1(Br)C=CC=CC1
InChIInChI=1S/C10H15BrO/c1-2-3-9-12-10(11)7-5-4-6-8-10/h4-7H,2-3,8-9H2,1H3
InChIKeyDEYQLKFAQWUDTM-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-5-butoxycyclohexa-1,3-diene?
The IUPAC name of 5-bromo-5-butoxycyclohexa-1,3-diene (CID 70148647) is 5-bromo-5-butoxycyclohexa-1,3-diene.
What is the SMILES notation for 5-bromo-5-butoxycyclohexa-1,3-diene?
The canonical SMILES for 5-bromo-5-butoxycyclohexa-1,3-diene is CCCCOC1(Br)C=CC=CC1.
What is the InChIKey of 5-bromo-5-butoxycyclohexa-1,3-diene?
The InChIKey is DEYQLKFAQWUDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-2-3-9-12-10(11)7-5-4-6-8-10/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-bromo-5-butoxycyclohexa-1,3-diene?
5-bromo-5-butoxycyclohexa-1,3-diene has a molecular weight of 231.13 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-5-butoxycyclohexa-1,3-diene is sourced from PubChem (CID 70148647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).