1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid

C11H16O4 — CID 139823771

IUPAC1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1C=CC=CC1(OCC)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-14-9-7-5-6-8-11(9,10(12)13)15-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyZNZLFWUEUFNKTO-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.38
Rot. Bonds5

About 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid

1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 139823771) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID139823771
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Name1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCOC1C=CC=CC1(OCC)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-14-9-7-5-6-8-11(9,10(12)13)15-4-2/h5-9H,3-4H2,1-2H3,(H,12,13)
InChIKeyZNZLFWUEUFNKTO-UHFFFAOYSA-N
XLogP1.38
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12414263
(1R,6S)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylate
CID 9543091
1,6-Dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 441156
Cis 3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylic acid ethyl ester
CID 10103604
methyl 2-(hydroxymethyl)-3,6-dihydro-2H-pyran-2-carboxylate
CID 139026615
ethyl (2S,3S)-3-hydroxy-3,6-dihydro-2H-pyran-2-carboxylate
CID 10397240
methyl (1S,6R)-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylate
CID 10654702
Tert-butyl 7-oxabicyclo[4.1.0]hepta-2,4-diene-1-carboxylate
CID 12488874
o-Methoxyphthalsaure
CID 19598034
m-Dimethoxy-benzoesaure
CID 70448389
(1S,6R)-1,6-dihydroxy-4-methylcyclohexa-2,4-diene-1-carboxylic acid
CID 21145164
(3Z)-2-acetyloxy-3-(1-fluoroethenyl)hexa-3,5-dienoic acid
CID 156646685

Frequently Asked Questions

What is the IUPAC name of 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid (CID 139823771) is 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid is CCOC1C=CC=CC1(OCC)C(=O)O.
What is the InChIKey of 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is ZNZLFWUEUFNKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-3-14-9-7-5-6-8-11(9,10(12)13)15-4-2/h5-9H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid?
1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 212.24 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-diethoxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 139823771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).