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

C10H12O5 — CID 126711810

IUPAC5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCOC1=CC(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C10H12O5/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyYDFAJEJRVBGEHJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP1.02
Rot. Bonds4

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

5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (PubChem CID 126711810) has the molecular formula C10H12O5 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
PubChem CID126711810
Molecular FormulaC10H12O5
Molecular Weight212.20 g/mol
Exact Mass212.07
IUPAC Name5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
SMILESCCOC1=CC(C(=O)O)CC(C(=O)O)=C1
InChIInChI=1S/C10H12O5/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14)
InChIKeyYDFAJEJRVBGEHJ-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethoxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 118689658
4,5-dimethyl-3-oxocyclohexene-1-carboxylic acid
CID 59477065
cyclopentene-1,3-dicarboxylic acid
CID 10866576
4-(4-ethoxyphenyl)cyclohexene-1-carboxylic acid
CID 82295233
5-ethoxycyclohexa-1,3-diene-1-carboxylic acid
CID 123208544
trans-(1R,2R)-2-(4-ethoxyphenyl)cyclopropane-1-carboxylic acid
CID 39058010
(3S)-3-(2-ethylbutyl)cyclobutene-1-carboxylic acid
CID 118422918
3-propan-2-ylcyclopenta-1,3-diene-1-carboxylic acid
CID 162158340
5-ethoxy-3,4-dihydro-2H-pyrrole-2-carboxylic acid
CID 77178162
5-chloro-2-ethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 168515788
(3S)-3-chlorocyclobutene-1-carboxylic acid
CID 134533701
ethyl (3R,4S,5R)-3,4,5-trihydroxy(113C)cyclohexene-1-carboxylate
CID 10632002

Frequently Asked Questions

What is the IUPAC name of 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The IUPAC name of 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid (CID 126711810) is 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The canonical SMILES for 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is CCOC1=CC(C(=O)O)CC(C(=O)O)=C1.
What is the InChIKey of 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
The InChIKey is YDFAJEJRVBGEHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O5/c1-2-15-8-4-6(9(11)12)3-7(5-8)10(13)14/h4-6H,2-3H2,1H3,(H,11,12)(H,13,14).
What are the key properties of 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid?
5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid has a molecular weight of 212.20 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycyclohexa-3,5-diene-1,3-dicarboxylic acid is sourced from PubChem (CID 126711810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).