4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid

C8H10O4 — CID 163636346

IUPAC4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid
SMILESCOC1(C)C=C(C(=O)O)C=C1O
InChIInChI=1S/C8H10O4/c1-8(12-2)4-5(7(10)11)3-6(8)9/h3-4,9H,1-2H3,(H,10,11)
InChIKeyIAKPGXZYRQFCLR-UHFFFAOYSA-N
MW170.16 g/mol
LogP0.86
Rot. Bonds2

About 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid

4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid (PubChem CID 163636346) has the molecular formula C8H10O4 and a molecular weight of 170.16 g/mol. Its IUPAC name is 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid
PubChem CID163636346
Molecular FormulaC8H10O4
Molecular Weight170.16 g/mol
Exact Mass170.06
IUPAC Name4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid
SMILESCOC1(C)C=C(C(=O)O)C=C1O
InChIInChI=1S/C8H10O4/c1-8(12-2)4-5(7(10)11)3-6(8)9/h3-4,9H,1-2H3,(H,10,11)
InChIKeyIAKPGXZYRQFCLR-UHFFFAOYSA-N
XLogP0.86
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.16
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid?
The IUPAC name of 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid (CID 163636346) is 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid is COC1(C)C=C(C(=O)O)C=C1O.
What is the InChIKey of 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid?
The InChIKey is IAKPGXZYRQFCLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O4/c1-8(12-2)4-5(7(10)11)3-6(8)9/h3-4,9H,1-2H3,(H,10,11).
What are the key properties of 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid?
4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid has a molecular weight of 170.16 g/mol, XLogP of 0.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-methoxy-3-methylcyclopenta-1,4-diene-1-carboxylic acid is sourced from PubChem (CID 163636346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).