1-bromo-4-butoxycyclohexa-1,3-diene

C10H15BrO — CID 70252667

IUPAC1-bromo-4-butoxycyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C10H15BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6H,2-3,5,7-8H2,1H3
InChIKeyVZUFLXQDUIOZCM-UHFFFAOYSA-N
MW231.13 g/mol
LogP3.76
Rot. Bonds4

About 1-bromo-4-butoxycyclohexa-1,3-diene

1-bromo-4-butoxycyclohexa-1,3-diene (PubChem CID 70252667) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is 1-bromo-4-butoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-butoxycyclohexa-1,3-diene
PubChem CID70252667
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name1-bromo-4-butoxycyclohexa-1,3-diene
SMILESCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C10H15BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6H,2-3,5,7-8H2,1H3
InChIKeyVZUFLXQDUIOZCM-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
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 1-bromo-4-butoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-butoxycyclohexa-1,3-diene (CID 70252667) is 1-bromo-4-butoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-butoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-butoxycyclohexa-1,3-diene is CCCCOC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-butoxycyclohexa-1,3-diene?
The InChIKey is VZUFLXQDUIOZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrO/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4,6H,2-3,5,7-8H2,1H3.
What are the key properties of 1-bromo-4-butoxycyclohexa-1,3-diene?
1-bromo-4-butoxycyclohexa-1,3-diene has a molecular weight of 231.13 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-butoxycyclohexa-1,3-diene is sourced from PubChem (CID 70252667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).