2,7-dichloro-3,6-dihydroxyoctanedioic acid

C8H12Cl2O6 — CID 56988665

IUPAC2,7-dichloro-3,6-dihydroxyoctanedioic acid
SMILESO=C(O)C(Cl)C(O)CCC(O)C(Cl)C(=O)O
InChIInChI=1S/C8H12Cl2O6/c9-5(7(13)14)3(11)1-2-4(12)6(10)8(15)16/h3-6,11-12H,1-2H2,(H,13,14)(H,15,16)
InChIKeyAJDNGBWCGHVYJB-UHFFFAOYSA-N
MW275.08 g/mol
LogP-0.13
Rot. Bonds7

About 2,7-dichloro-3,6-dihydroxyoctanedioic acid

2,7-dichloro-3,6-dihydroxyoctanedioic acid (PubChem CID 56988665) has the molecular formula C8H12Cl2O6 and a molecular weight of 275.08 g/mol. Its IUPAC name is 2,7-dichloro-3,6-dihydroxyoctanedioic acid.

Molecular Properties

Compound Name2,7-dichloro-3,6-dihydroxyoctanedioic acid
PubChem CID56988665
Molecular FormulaC8H12Cl2O6
Molecular Weight275.08 g/mol
Exact Mass274.00
IUPAC Name2,7-dichloro-3,6-dihydroxyoctanedioic acid
SMILESO=C(O)C(Cl)C(O)CCC(O)C(Cl)C(=O)O
InChIInChI=1S/C8H12Cl2O6/c9-5(7(13)14)3(11)1-2-4(12)6(10)8(15)16/h3-6,11-12H,1-2H2,(H,13,14)(H,15,16)
InChIKeyAJDNGBWCGHVYJB-UHFFFAOYSA-N
XLogP-0.13
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.08
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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2,3,6-trichloro-4,6-dioxohexanoic acid
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2,5,5-trichloropentanoic acid
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CID 87098344
bis(2,2-dichloroacetic acid);dihydrochloride
CID 173211247
(2S)-5-chloro-3-hydroxy-2-methylpentanoic acid
CID 87872460
2,3,4,18-tetrachlorooctadecanoic acid
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2-chloro-4,5,7-trihydroxydecanoic acid
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2-chloro-3-ethoxycarbonylheptanoic acid
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(2S,3S)-2-amino-3-hydroxy-6-methylheptanoic acid
CID 154251758

Frequently Asked Questions

What is the IUPAC name of 2,7-dichloro-3,6-dihydroxyoctanedioic acid?
The IUPAC name of 2,7-dichloro-3,6-dihydroxyoctanedioic acid (CID 56988665) is 2,7-dichloro-3,6-dihydroxyoctanedioic acid.
What is the SMILES notation for 2,7-dichloro-3,6-dihydroxyoctanedioic acid?
The canonical SMILES for 2,7-dichloro-3,6-dihydroxyoctanedioic acid is O=C(O)C(Cl)C(O)CCC(O)C(Cl)C(=O)O.
What is the InChIKey of 2,7-dichloro-3,6-dihydroxyoctanedioic acid?
The InChIKey is AJDNGBWCGHVYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12Cl2O6/c9-5(7(13)14)3(11)1-2-4(12)6(10)8(15)16/h3-6,11-12H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 2,7-dichloro-3,6-dihydroxyoctanedioic acid?
2,7-dichloro-3,6-dihydroxyoctanedioic acid has a molecular weight of 275.08 g/mol, XLogP of -0.13, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-dichloro-3,6-dihydroxyoctanedioic acid is sourced from PubChem (CID 56988665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).