2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene

C22H38Br2O2 — CID 173084277

IUPAC2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(Br)C(OCCCCCCCC)C=C1Br
InChIInChI=1S/C22H38Br2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-19,21H,3-16H2,1-2H3
InChIKeyONIDXQCPEIDEFF-UHFFFAOYSA-N
MW494.35 g/mol
LogP8.05
Rot. Bonds16

About 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene

2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene (PubChem CID 173084277) has the molecular formula C22H38Br2O2 and a molecular weight of 494.35 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene
PubChem CID173084277
Molecular FormulaC22H38Br2O2
Molecular Weight494.35 g/mol
Exact Mass492.12
IUPAC Name2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene
SMILESCCCCCCCCOC1=CC(Br)C(OCCCCCCCC)C=C1Br
InChIInChI=1S/C22H38Br2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-19,21H,3-16H2,1-2H3
InChIKeyONIDXQCPEIDEFF-UHFFFAOYSA-N
XLogP8.05
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.35
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S,6S)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 134928355
(2S,6R)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 134928636
2,5-Dibromo-5,6-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
CID 53845421
5-Bromo-2,5-dioctoxycyclohexa-1,3-diene
CID 141297757
[(3E,8E)-5,9-dibromo-7-octan-4-yloxynona-3,6,8-trien-3-yl]oxycyclohexane
CID 142978742
2,5-Dibromo-3,6-dihexoxycyclohexa-1,3-diene
CID 173083977
(2R,6S)-2,6-bis(9-bromononyl)-3,6-dihydro-2H-pyran
CID 11123866
5,6-Dibromo-2,5-dimethyl-3,6-dioctoxycyclohexa-1,3-diene
CID 19609450

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene?
The IUPAC name of 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene (CID 173084277) is 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene is CCCCCCCCOC1=CC(Br)C(OCCCCCCCC)C=C1Br.
What is the InChIKey of 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene?
The InChIKey is ONIDXQCPEIDEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38Br2O2/c1-3-5-7-9-11-13-15-25-21-17-20(24)22(18-19(21)23)26-16-14-12-10-8-6-4-2/h17-19,21H,3-16H2,1-2H3.
What are the key properties of 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene?
2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene has a molecular weight of 494.35 g/mol, XLogP of 8.05, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3,6-dioctoxycyclohexa-1,3-diene is sourced from PubChem (CID 173084277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).