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

C9H10O5 — CID 18520866

IUPAC1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O5/c1-14-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyBAXOLTDIOXYXPT-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.43
Rot. Bonds3

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

1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 18520866) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID18520866
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1
InChIInChI=1S/C9H10O5/c1-14-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13)
InChIKeyBAXOLTDIOXYXPT-UHFFFAOYSA-N
XLogP0.43
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.17
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 18520866) is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is COC1(C(=O)O)C=CC=C(C(=O)O)C1.
What is the InChIKey of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is BAXOLTDIOXYXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-14-9(8(12)13)4-2-3-6(5-9)7(10)11/h2-4H,5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.43, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 18520866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).