3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid

C24H38Br2O6 — CID 118455776

IUPAC3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCCCCC(Br)OC1=CC(C(=O)O)C(CC)(OC(Br)CCCCC)C(CC)=C1C(=O)O
InChIInChI=1S/C24H38Br2O6/c1-5-9-11-13-19(25)31-18-15-17(22(27)28)24(8-4,16(7-3)21(18)23(29)30)32-20(26)14-12-10-6-2/h15,17,19-20H,5-14H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJIBKPWFCXIXSFI-UHFFFAOYSA-N
MW582.37 g/mol
LogP7.16
Rot. Bonds16

About 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid

3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid (PubChem CID 118455776) has the molecular formula C24H38Br2O6 and a molecular weight of 582.37 g/mol. Its IUPAC name is 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid.

Molecular Properties

Compound Name3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid
PubChem CID118455776
Molecular FormulaC24H38Br2O6
Molecular Weight582.37 g/mol
Exact Mass580.10
IUPAC Name3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid
SMILESCCCCCC(Br)OC1=CC(C(=O)O)C(CC)(OC(Br)CCCCC)C(CC)=C1C(=O)O
InChIInChI=1S/C24H38Br2O6/c1-5-9-11-13-19(25)31-18-15-17(22(27)28)24(8-4,16(7-3)21(18)23(29)30)32-20(26)14-12-10-6-2/h15,17,19-20H,5-14H2,1-4H3,(H,27,28)(H,29,30)
InChIKeyJIBKPWFCXIXSFI-UHFFFAOYSA-N
XLogP7.16
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.37
LogP ≤ 57.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The IUPAC name of 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid (CID 118455776) is 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid.
What is the SMILES notation for 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The canonical SMILES for 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid is CCCCCC(Br)OC1=CC(C(=O)O)C(CC)(OC(Br)CCCCC)C(CC)=C1C(=O)O.
What is the InChIKey of 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
The InChIKey is JIBKPWFCXIXSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38Br2O6/c1-5-9-11-13-19(25)31-18-15-17(22(27)28)24(8-4,16(7-3)21(18)23(29)30)32-20(26)14-12-10-6-2/h15,17,19-20H,5-14H2,1-4H3,(H,27,28)(H,29,30).
What are the key properties of 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid?
3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid has a molecular weight of 582.37 g/mol, XLogP of 7.16, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis(1-bromohexoxy)-2,3-diethylcyclohexa-1,5-diene-1,4-dicarboxylic acid is sourced from PubChem (CID 118455776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).