1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C7H8O3 — CID 175697353

IUPAC1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILES[2H]C1(C(=O)O)C=CC=CC1O
InChIInChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8H,(H,9,10)/i5D
InChIKeyHOZMUKTWFARDEI-UICOGKGYSA-N
MW141.14 g/mol
LogP0.17
Rot. Bonds1

About 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid

1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175697353) has the molecular formula C7H8O3 and a molecular weight of 141.14 g/mol. Its IUPAC name is 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175697353
Molecular FormulaC7H8O3
Molecular Weight141.14 g/mol
Exact Mass141.05
IUPAC Name1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILES[2H]C1(C(=O)O)C=CC=CC1O
InChIInChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8H,(H,9,10)/i5D
InChIKeyHOZMUKTWFARDEI-UICOGKGYSA-N
XLogP0.17
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.14
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

acetic acid;cyclohexa-3,5-diene-1,2-diol
CID 71339851
cyclohepta-2,4,6-triene-1-carboxylic acid
CID 10844436
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
CID 71406115
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320
cyclopenta-2,4-diene-1-carboxylic acid;iron;hydrate
CID 175912306
(1R,3S,4S)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 135389555
(1S,3S,4R)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 160545951
CID 12625522
CID 12625522
ethane;6-(hydroxymethyl)cyclohexa-2,4-dien-1-ol
CID 145169284
(6-hydroxycyclohexa-2,4-dien-1-yl)boronic acid
CID 163889217
6-ethylsulfanyl-6-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 70067342
1,2-di(cyclopenta-2,4-dien-1-yl)ethane-1,2-dione
CID 102577689

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 175697353) is 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is [2H]C1(C(=O)O)C=CC=CC1O.
What is the InChIKey of 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is HOZMUKTWFARDEI-UICOGKGYSA-N. The full InChI is InChI=1S/C7H8O3/c8-6-4-2-1-3-5(6)7(9)10/h1-6,8H,(H,9,10)/i5D.
What are the key properties of 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 141.14 g/mol, XLogP of 0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-6-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175697353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).