1-bromo-4-pentoxycyclohexa-1,3-diene

C11H17BrO — CID 70253235

IUPAC1-bromo-4-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C11H17BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5,7H,2-4,6,8-9H2,1H3
InChIKeyJIZNEVQQABAIJU-UHFFFAOYSA-N
MW245.16 g/mol
LogP4.15
Rot. Bonds5

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

1-bromo-4-pentoxycyclohexa-1,3-diene (PubChem CID 70253235) has the molecular formula C11H17BrO and a molecular weight of 245.16 g/mol. Its IUPAC name is 1-bromo-4-pentoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name1-bromo-4-pentoxycyclohexa-1,3-diene
PubChem CID70253235
Molecular FormulaC11H17BrO
Molecular Weight245.16 g/mol
Exact Mass244.05
IUPAC Name1-bromo-4-pentoxycyclohexa-1,3-diene
SMILESCCCCCOC1=CC=C(Br)CC1
InChIInChI=1S/C11H17BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5,7H,2-4,6,8-9H2,1H3
InChIKeyJIZNEVQQABAIJU-UHFFFAOYSA-N
XLogP4.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 54.15
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-pentoxycyclohexa-1,3-diene?
The IUPAC name of 1-bromo-4-pentoxycyclohexa-1,3-diene (CID 70253235) is 1-bromo-4-pentoxycyclohexa-1,3-diene.
What is the SMILES notation for 1-bromo-4-pentoxycyclohexa-1,3-diene?
The canonical SMILES for 1-bromo-4-pentoxycyclohexa-1,3-diene is CCCCCOC1=CC=C(Br)CC1.
What is the InChIKey of 1-bromo-4-pentoxycyclohexa-1,3-diene?
The InChIKey is JIZNEVQQABAIJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO/c1-2-3-4-9-13-11-7-5-10(12)6-8-11/h5,7H,2-4,6,8-9H2,1H3.
What are the key properties of 1-bromo-4-pentoxycyclohexa-1,3-diene?
1-bromo-4-pentoxycyclohexa-1,3-diene has a molecular weight of 245.16 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-pentoxycyclohexa-1,3-diene is sourced from PubChem (CID 70253235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).