cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate

C8H10O5 — CID 158363530

IUPACcyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate
SMILESO.O=C(O)C1C=CC=CC1C(=O)O
InChIInChI=1S/C8H8O4.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,9,10)(H,11,12);1H2
InChIKeyZNFVEELENYSSFR-UHFFFAOYSA-N
MW186.16 g/mol
LogP-0.31
Rot. Bonds2

About cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate

cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate (PubChem CID 158363530) has the molecular formula C8H10O5 and a molecular weight of 186.16 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate
PubChem CID158363530
Molecular FormulaC8H10O5
Molecular Weight186.16 g/mol
Exact Mass186.05
IUPAC Namecyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate
SMILESO.O=C(O)C1C=CC=CC1C(=O)O
InChIInChI=1S/C8H8O4.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,9,10)(H,11,12);1H2
InChIKeyZNFVEELENYSSFR-UHFFFAOYSA-N
XLogP-0.31
TPSA106.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.16
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate?
The IUPAC name of cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate (CID 158363530) is cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate is O.O=C(O)C1C=CC=CC1C(=O)O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate?
The InChIKey is ZNFVEELENYSSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4.H2O/c9-7(10)5-3-1-2-4-6(5)8(11)12;/h1-6H,(H,9,10)(H,11,12);1H2.
What are the key properties of cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate?
cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate has a molecular weight of 186.16 g/mol, XLogP of -0.31, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dicarboxylic acid;hydrate is sourced from PubChem (CID 158363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).