1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid

C8H10O4 — CID 175694220

IUPAC1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILES[2H]C1(C(=O)O)C=CC(O)=C(OC)C1
InChIInChI=1S/C8H10O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-3,5,9H,4H2,1H3,(H,10,11)/i5D
InChIKeyCCVRXFLSCKLZOV-UICOGKGYSA-N
MW171.17 g/mol
LogP1.06
Rot. Bonds2

About 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid

1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 175694220) has the molecular formula C8H10O4 and a molecular weight of 171.17 g/mol. Its IUPAC name is 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID175694220
Molecular FormulaC8H10O4
Molecular Weight171.17 g/mol
Exact Mass171.06
IUPAC Name1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid
SMILES[2H]C1(C(=O)O)C=CC(O)=C(OC)C1
InChIInChI=1S/C8H10O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-3,5,9H,4H2,1H3,(H,10,11)/i5D
InChIKeyCCVRXFLSCKLZOV-UICOGKGYSA-N
XLogP1.06
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.17
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-deuteriocyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 176902272
5-methoxy-4-propylcyclohexa-2,4-diene-1-carboxylic acid
CID 89197529
5,6-dimethoxy-2,3-dihydro-1H-indene-2-carboxylic acid
CID 18545807
3-methoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 19845487
2-methoxy-5-methylcyclohexa-1,5-diene-1-carboxylic acid
CID 143652274
cis-(1R,3S)-3-(3-methoxybenzoyl)cyclohexane-1-carboxylic acid
CID 24722452
2-[[1-(2-methoxyphenyl)piperidin-4-yl]amino]ethylcarbamic acid
CID 22615426
4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 18387156
4,5-dimethylcyclohexa-2,4-diene-1-carboxylic acid
CID 91023883
3-(2,6-difluoro-4-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551753
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
(2S)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylic acid
CID 10632089

Frequently Asked Questions

What is the IUPAC name of 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid (CID 175694220) is 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid is [2H]C1(C(=O)O)C=CC(O)=C(OC)C1.
What is the InChIKey of 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is CCVRXFLSCKLZOV-UICOGKGYSA-N. The full InChI is InChI=1S/C8H10O4/c1-12-7-4-5(8(10)11)2-3-6(7)9/h2-3,5,9H,4H2,1H3,(H,10,11)/i5D.
What are the key properties of 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid?
1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 171.17 g/mol, XLogP of 1.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-4-hydroxy-5-methoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 175694220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).