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

C9H11ClO5 — CID 69465936

IUPAC1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl
InChIInChI=1S/C9H10O5.ClH/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);1H
InChIKeyWMCQAAIBXLAVEF-UHFFFAOYSA-N
MW234.63 g/mol
LogP0.85
Rot. Bonds3

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

1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride (PubChem CID 69465936) has the molecular formula C9H11ClO5 and a molecular weight of 234.63 g/mol. Its IUPAC name is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
PubChem CID69465936
Molecular FormulaC9H11ClO5
Molecular Weight234.63 g/mol
Exact Mass234.03
IUPAC Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl
InChIInChI=1S/C9H10O5.ClH/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);1H
InChIKeyWMCQAAIBXLAVEF-UHFFFAOYSA-N
XLogP0.85
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.63
LogP ≤ 50.85
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;hydrochloride?
The IUPAC name of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride (CID 69465936) is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride.
What is the SMILES notation for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride?
The canonical SMILES for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride is COC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl.
What is the InChIKey of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride?
The InChIKey is WMCQAAIBXLAVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5.ClH/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);1H.
What are the key properties of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride?
1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;hydrochloride has a molecular weight of 234.63 g/mol, XLogP of 0.85, 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;hydrochloride is sourced from PubChem (CID 69465936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).