4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid

C10H12O5 — CID 70408354

IUPAC4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1C=C(C(=O)O)C=CC1(O)C(C)=O
InChIInChI=1S/C10H12O5/c1-6(11)10(14)4-3-7(9(12)13)5-8(10)15-2/h3-5,8,14H,1-2H3,(H,12,13)
InChIKeyCUIAODMXMYPNCP-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.10
Rot. Bonds3

About 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid

4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid (PubChem CID 70408354) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
PubChem CID70408354
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid
SMILESCOC1C=C(C(=O)O)C=CC1(O)C(C)=O
InChIInChI=1S/C10H12O5/c1-6(11)10(14)4-3-7(9(12)13)5-8(10)15-2/h3-5,8,14H,1-2H3,(H,12,13)
InChIKeyCUIAODMXMYPNCP-UHFFFAOYSA-N
XLogP-0.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The IUPAC name of 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid (CID 70408354) is 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid.
What is the SMILES notation for 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The canonical SMILES for 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid is COC1C=C(C(=O)O)C=CC1(O)C(C)=O.
What is the InChIKey of 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid?
The InChIKey is CUIAODMXMYPNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-6(11)10(14)4-3-7(9(12)13)5-8(10)15-2/h3-5,8,14H,1-2H3,(H,12,13).
What are the key properties of 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid?
4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid has a molecular weight of 212.20 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-4-hydroxy-3-methoxycyclohexa-1,5-diene-1-carboxylic acid is sourced from PubChem (CID 70408354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).