1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

C9H10O5 — CID 19598034

IUPAC1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C9H10O5/c1-14-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13)
InChIKeyUKTHIPWQMOMJOW-UHFFFAOYSA-N
MW198.17 g/mol
LogP0.28
Rot. Bonds3

About 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid

1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (PubChem CID 19598034) has the molecular formula C9H10O5 and a molecular weight of 198.17 g/mol. Its IUPAC name is 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.

Molecular Properties

Compound Name1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
PubChem CID19598034
Molecular FormulaC9H10O5
Molecular Weight198.17 g/mol
Exact Mass198.05
IUPAC Name1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid
SMILESCOC1(C(=O)O)C=CC=CC1C(=O)O
InChIInChI=1S/C9H10O5/c1-14-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13)
InChIKeyUKTHIPWQMOMJOW-UHFFFAOYSA-N
XLogP0.28
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 ≤ 50.28
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-1,2-dicarboxylic acid?
The IUPAC name of 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid (CID 19598034) is 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid.
What is the SMILES notation for 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The canonical SMILES for 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid is COC1(C(=O)O)C=CC=CC1C(=O)O.
What is the InChIKey of 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
The InChIKey is UKTHIPWQMOMJOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5/c1-14-9(8(12)13)5-3-2-4-6(9)7(10)11/h2-6H,1H3,(H,10,11)(H,12,13).
What are the key properties of 1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid?
1-methoxycyclohexa-3,5-diene-1,2-dicarboxylic acid has a molecular weight of 198.17 g/mol, XLogP of 0.28, 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-1,2-dicarboxylic acid is sourced from PubChem (CID 19598034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).