3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

C20H24Br4O8 — CID 70468986

IUPAC3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCOCC(O)CC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC(O)COCC=C)C(=O)O
InChIInChI=1S/C20H24Br4O8/c1-3-5-31-9-11(25)7-19(17(27)28)15(23)13(21)14(22)16(24)20(19,18(29)30)8-12(26)10-32-6-4-2/h3-4,11-12,25-26H,1-2,5-10H2,(H,27,28)(H,29,30)
InChIKeyCVMOAGBMJLZBMT-UHFFFAOYSA-N
MW712.02 g/mol
LogP4.05
Rot. Bonds14

About 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70468986) has the molecular formula C20H24Br4O8 and a molecular weight of 712.02 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70468986
Molecular FormulaC20H24Br4O8
Molecular Weight712.02 g/mol
Exact Mass707.82
IUPAC Name3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCOCC(O)CC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC(O)COCC=C)C(=O)O
InChIInChI=1S/C20H24Br4O8/c1-3-5-31-9-11(25)7-19(17(27)28)15(23)13(21)14(22)16(24)20(19,18(29)30)8-12(26)10-32-6-4-2/h3-4,11-12,25-26H,1-2,5-10H2,(H,27,28)(H,29,30)
InChIKeyCVMOAGBMJLZBMT-UHFFFAOYSA-N
XLogP4.05
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.02
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70468986) is 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is C=CCOCC(O)CC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(CC(O)COCC=C)C(=O)O.
What is the InChIKey of 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is CVMOAGBMJLZBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Br4O8/c1-3-5-31-9-11(25)7-19(17(27)28)15(23)13(21)14(22)16(24)20(19,18(29)30)8-12(26)10-32-6-4-2/h3-4,11-12,25-26H,1-2,5-10H2,(H,27,28)(H,29,30).
What are the key properties of 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 712.02 g/mol, XLogP of 4.05, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70468986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).