6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H12O4 — CID 66586665

IUPAC6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(O)C=CC(O)=CC1C(=O)O
InChIInChI=1S/C9H12O4/c1-2-9(13)4-3-6(10)5-7(9)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12)
InChIKeyAPOGBHMGEKFSCI-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.84
Rot. Bonds2

About 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 66586665) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID66586665
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1(O)C=CC(O)=CC1C(=O)O
InChIInChI=1S/C9H12O4/c1-2-9(13)4-3-6(10)5-7(9)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12)
InChIKeyAPOGBHMGEKFSCI-UHFFFAOYSA-N
XLogP0.84
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 66586665) is 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is CCC1(O)C=CC(O)=CC1C(=O)O.
What is the InChIKey of 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is APOGBHMGEKFSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-9(13)4-3-6(10)5-7(9)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12).
What are the key properties of 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 66586665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).