(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H12O4 — CID 102213000

IUPAC(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC=C[C@@](O)(C(=O)O)[C@@H]1O
InChIInChI=1S/C9H12O4/c1-2-6-4-3-5-9(13,7(6)10)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyDDSPXFNCTKCCAH-APPZFPTMSA-N
MW184.19 g/mol
LogP0.07
Rot. Bonds2

About (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid

(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 102213000) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID102213000
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC=C[C@@](O)(C(=O)O)[C@@H]1O
InChIInChI=1S/C9H12O4/c1-2-6-4-3-5-9(13,7(6)10)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12)/t7-,9+/m1/s1
InChIKeyDDSPXFNCTKCCAH-APPZFPTMSA-N
XLogP0.07
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 ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 102213000) is (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is CCC1=CC=C[C@@](O)(C(=O)O)[C@@H]1O.
What is the InChIKey of (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is DDSPXFNCTKCCAH-APPZFPTMSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-6-4-3-5-9(13,7(6)10)8(11)12/h3-5,7,10,13H,2H2,1H3,(H,11,12)/t7-,9+/m1/s1.
What are the key properties of (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid?
(1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 184.19 g/mol, XLogP of 0.07, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-5-ethyl-1,6-dihydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 102213000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).