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

C9H12Cl2O5 — CID 121267066

IUPAC1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl.Cl
InChIInChI=1S/C9H10O5.2ClH/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);2*1H
InChIKeyWOQFXJLCGPAOLL-UHFFFAOYSA-N
MW271.10 g/mol
LogP1.27
Rot. Bonds3

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

1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride (PubChem CID 121267066) has the molecular formula C9H12Cl2O5 and a molecular weight of 271.10 g/mol. Its IUPAC name is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride.

Molecular Properties

Compound Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride
PubChem CID121267066
Molecular FormulaC9H12Cl2O5
Molecular Weight271.10 g/mol
Exact Mass270.01
IUPAC Name1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride
SMILESCOC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl.Cl
InChIInChI=1S/C9H10O5.2ClH/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);2*1H
InChIKeyWOQFXJLCGPAOLL-UHFFFAOYSA-N
XLogP1.27
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.10
LogP ≤ 51.27
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;dihydrochloride?
The IUPAC name of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride (CID 121267066) is 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride.
What is the SMILES notation for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride?
The canonical SMILES for 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride is COC1(C(=O)O)C=CC=C(C(=O)O)C1.Cl.Cl.
What is the InChIKey of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride?
The InChIKey is WOQFXJLCGPAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O5.2ClH/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);2*1H.
What are the key properties of 1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride?
1-methoxycyclohexa-3,5-diene-1,3-dicarboxylic acid;dihydrochloride has a molecular weight of 271.10 g/mol, XLogP of 1.27, 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;dihydrochloride is sourced from PubChem (CID 121267066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).