3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid

C14H12Br4O5 — CID 70478657

IUPAC3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(C(=O)O)C(O)C=C
InChIInChI=1S/C14H12Br4O5/c1-3-5-13(11(20)21)9(17)7(15)8(16)10(18)14(13,12(22)23)6(19)4-2/h3-4,6,19H,1-2,5H2,(H,20,21)(H,22,23)
InChIKeyYGUPTFIYABJOPL-UHFFFAOYSA-N
MW579.86 g/mol
LogP4.27
Rot. Bonds6

About 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid

3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 70478657) has the molecular formula C14H12Br4O5 and a molecular weight of 579.86 g/mol. Its IUPAC name is 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID70478657
Molecular FormulaC14H12Br4O5
Molecular Weight579.86 g/mol
Exact Mass575.74
IUPAC Name3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESC=CCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(C(=O)O)C(O)C=C
InChIInChI=1S/C14H12Br4O5/c1-3-5-13(11(20)21)9(17)7(15)8(16)10(18)14(13,12(22)23)6(19)4-2/h3-4,6,19H,1-2,5H2,(H,20,21)(H,22,23)
InChIKeyYGUPTFIYABJOPL-UHFFFAOYSA-N
XLogP4.27
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.86
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,4,5,6-tetrabromo-1,2-bis(2-hydroxy-3-prop-2-enoxypropyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70468986
3,4,5,6-tetrabromo-1,2-diethylcyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70610556
3,4,5,6-tetrabromo-1,2-bis[(2-ethenyl-5-methyl-1,3-dioxan-5-yl)methyl]cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70633346
4-prop-2-enylbicyclo[2.2.2]octane-1-carboxylic acid
CID 70476769
(1S)-1-[(9R)-9-prop-2-enyl-1,4-dioxaspiro[4.4]nonan-9-yl]prop-2-en-1-ol
CID 101140059
(2S)-2-ethenylhex-5-enoic acid
CID 91757260
(2R)-2-ethenylhex-5-enoic acid
CID 91757207
(3R)-2-oxo-3-prop-2-enylpyrrolidine-3-carboxylic acid
CID 125425353
(3S)-3-hydroxypent-4-enoic acid
CID 12740485
bis(prop-2-enyl) 2-hydroxypropanedioate
CID 14329928
dipotassium;3-bromoprop-1-ene;carbonate
CID 86748963
3,4,5,6-tetrachloro-1,2-bis(2-oxo-2-prop-2-enoxyethyl)cyclohexa-3,5-diene-1,2-dicarboxylic acid
CID 70442317

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The IUPAC name of 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 70478657) is 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid is C=CCC1(C(=O)O)C(Br)=C(Br)C(Br)=C(Br)C1(C(=O)O)C(O)C=C.
What is the InChIKey of 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is YGUPTFIYABJOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Br4O5/c1-3-5-13(11(20)21)9(17)7(15)8(16)10(18)14(13,12(22)23)6(19)4-2/h3-4,6,19H,1-2,5H2,(H,20,21)(H,22,23).
What are the key properties of 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid?
3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 579.86 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrabromo-1-(1-hydroxyprop-2-enyl)-2-prop-2-enylcyclohexa-3,5-diene-1,2-dicarboxylic acid is sourced from PubChem (CID 70478657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).