1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid

C8H8O4 — CID 176902272

IUPAC1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILES[2H]C1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3,5H,4H2,(H,9,10)(H,11,12)/i5D
InChIKeyOWLRKWMPQLTNIE-UICOGKGYSA-N
MW169.15 g/mol
LogP0.66
Rot. Bonds2

About 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid

1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 176902272) has the molecular formula C8H8O4 and a molecular weight of 169.15 g/mol. Its IUPAC name is 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID176902272
Molecular FormulaC8H8O4
Molecular Weight169.15 g/mol
Exact Mass169.05
IUPAC Name1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILES[2H]C1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3,5H,4H2,(H,9,10)(H,11,12)/i5D
InChIKeyOWLRKWMPQLTNIE-UICOGKGYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.15
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 123208544
6-methylcyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 151206802
1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid
CID 175694220
(3R,4S,5R)-3-deuterio-3,4,5-trihydroxycyclohexene-1-carboxylic acid
CID 59869332
2,3-dimethyl-3,4-dihydro-2H-azepine-5-carboxylic acid
CID 146439704
1,2-dihydropyridine-3-carboxylic acid
CID 5255123
3-methylcyclopentene-1-carboxylic acid
CID 12779737
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
1-(5-methylcyclohepta-1,3-dien-1-yl)ethanone
CID 91374956
cyclohexa-1,3-diene-1-carboxylic acid;iron;hydrochloride
CID 67301539
1-hydroxy-2H-pyridine-3-carboxylic acid
CID 12902601
2-hydroxycyclopenta-2,4-diene-1-carboxylic acid
CID 174889379

Frequently Asked Questions

What is the IUPAC name of 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 176902272) is 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid is [2H]C1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is OWLRKWMPQLTNIE-UICOGKGYSA-N. The full InChI is InChI=1S/C8H8O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-3,5H,4H2,(H,9,10)(H,11,12)/i5D.
What are the key properties of 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 169.15 g/mol, XLogP of 0.66, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 176902272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).