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

C18H30Br2O2 — CID 173083977

IUPAC2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1=CC(Br)C(OCCCCCC)C=C1Br
InChIInChI=1S/C18H30Br2O2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-15,17H,3-12H2,1-2H3
InChIKeyVKFPICHSZWNGIL-UHFFFAOYSA-N
MW438.24 g/mol
LogP6.49
Rot. Bonds12

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

2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene (PubChem CID 173083977) has the molecular formula C18H30Br2O2 and a molecular weight of 438.24 g/mol. Its IUPAC name is 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene
PubChem CID173083977
Molecular FormulaC18H30Br2O2
Molecular Weight438.24 g/mol
Exact Mass436.06
IUPAC Name2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene
SMILESCCCCCCOC1=CC(Br)C(OCCCCCC)C=C1Br
InChIInChI=1S/C18H30Br2O2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-15,17H,3-12H2,1-2H3
InChIKeyVKFPICHSZWNGIL-UHFFFAOYSA-N
XLogP6.49
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.24
LogP ≤ 56.49
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

1-Bromo-4-[4-bromo-3-methoxy-2,6-bis(methoxymethylidene)cyclohex-3-en-1-yl]oxy-2-methoxy-3,5-bis(methoxymethylidene)cyclohexene
CID 70507399
5-Bromo-2,5-dioctoxycyclohexa-1,3-diene
CID 141297757
2,5-Dibromo-3,6-dioctoxycyclohexa-1,3-diene
CID 173084277
CID 101962346
CID 101962346
CID 101962347
CID 101962347

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene?
The IUPAC name of 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene (CID 173083977) is 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene?
The canonical SMILES for 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene is CCCCCCOC1=CC(Br)C(OCCCCCC)C=C1Br.
What is the InChIKey of 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene?
The InChIKey is VKFPICHSZWNGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30Br2O2/c1-3-5-7-9-11-21-17-13-16(20)18(14-15(17)19)22-12-10-8-6-4-2/h13-15,17H,3-12H2,1-2H3.
What are the key properties of 2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene?
2,5-dibromo-3,6-dihexoxycyclohexa-1,3-diene has a molecular weight of 438.24 g/mol, XLogP of 6.49, 12 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-dihexoxycyclohexa-1,3-diene is sourced from PubChem (CID 173083977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).