3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C24H36Br4O4 — CID 70247389

IUPAC3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCCCCCCC)C(=O)O
InChIInChI=1S/C24H36Br4O4/c1-3-5-7-9-11-13-15-23(21(29)30)19(27)17(25)18(26)20(28)24(23,22(31)32)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyXATFMWAMTDRQFQ-UHFFFAOYSA-N
MW708.16 g/mol
LogP9.65
Rot. Bonds16

About 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70247389) has the molecular formula C24H36Br4O4 and a molecular weight of 708.16 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70247389
Molecular FormulaC24H36Br4O4
Molecular Weight708.16 g/mol
Exact Mass703.93
IUPAC Name3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCCCCCCCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCCCCCCC)C(=O)O
InChIInChI=1S/C24H36Br4O4/c1-3-5-7-9-11-13-15-23(21(29)30)19(27)17(25)18(26)20(28)24(23,22(31)32)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyXATFMWAMTDRQFQ-UHFFFAOYSA-N
XLogP9.65
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.16
LogP ≤ 59.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70610556
1-nonylcyclopropane-1-carboxylic acid
CID 54124337
4,4-dihexylcyclohexane-1-carboxylic acid
CID 142634765
acetic acid;decane
CID 172853582
icosane;oxalic acid
CID 175691290
acetic acid;nonane
CID 174272180
1-nonyl-2-octylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 174885576
carbonic acid;bis(hexane)
CID 173367789
2-octadecyl-1-oxidophosphiren-1-ium-2,3-dicarboxylic acid
CID 141198022
1-octylcyclononane-1-carboxylic acid
CID 71245674
1-heptyl-2-methylcyclopropane-1-carboxylic acid
CID 70266688
1-nonylcyclooctane-1-carboxylic acid
CID 80609308

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70247389) is 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid is CCCCCCCCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CCCCCCCC)C(=O)O.
What is the InChIKey of 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is XATFMWAMTDRQFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36Br4O4/c1-3-5-7-9-11-13-15-23(21(29)30)19(27)17(25)18(26)20(28)24(23,22(31)32)16-14-12-10-8-6-4-2/h3-16H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 708.16 g/mol, XLogP of 9.65, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1,2-dioctylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70247389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).