(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

C9H12O4 — CID 11886823

IUPAC(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=CC=C(C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12O4/c1-2-5-3-4-6(9(12)13)8(11)7(5)10/h3-4,7-8,10-11H,2H2,1H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyNWQJGTBITXXDED-JGVFFNPUSA-N
MW184.19 g/mol
LogP0.07
Rot. Bonds2

About (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid

(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (PubChem CID 11886823) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.

Molecular Properties

Compound Name(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
PubChem CID11886823
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
SMILESCCC1=CC=C(C(=O)O)[C@@H](O)[C@H]1O
InChIInChI=1S/C9H12O4/c1-2-5-3-4-6(9(12)13)8(11)7(5)10/h3-4,7-8,10-11H,2H2,1H3,(H,12,13)/t7-,8+/m0/s1
InChIKeyNWQJGTBITXXDED-JGVFFNPUSA-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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Related Compounds

4-chloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 53427142
(4S)-2-ethyl-4-hydroxycyclopent-2-ene-1-carboxylic acid
CID 163645090
3-ethyl-2-hydroxy-1,2-dihydropyrrol-5-one
CID 135265082
(5R,6S)-3,4-dichloro-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid
CID 1268193
6-amino-2-methyl-1,2-dihydropyridine-3-carboxylic acid
CID 86340819
3-ethylbenzoic acid;propane
CID 177324794
4-ethyl-3-sulfanylbenzoic acid
CID 91874390
2-methyl-1-propoxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 161217397
2-ethylbenzoic acid;tungsten
CID 23518478
2-ethyl-5,6-dimethylcyclohex-2-ene-1,4-diol
CID 59229432
4-ethylbenzoic acid;formaldehyde
CID 155718391
2-(5-ethyl-2-sulfanylphenyl)acetic acid
CID 91874058

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The IUPAC name of (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid (CID 11886823) is (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid.
What is the SMILES notation for (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The canonical SMILES for (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is CCC1=CC=C(C(=O)O)[C@@H](O)[C@H]1O.
What is the InChIKey of (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
The InChIKey is NWQJGTBITXXDED-JGVFFNPUSA-N. The full InChI is InChI=1S/C9H12O4/c1-2-5-3-4-6(9(12)13)8(11)7(5)10/h3-4,7-8,10-11H,2H2,1H3,(H,12,13)/t7-,8+/m0/s1.
What are the key properties of (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid?
(5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-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 (5S,6R)-4-ethyl-5,6-dihydroxycyclohexa-1,3-diene-1-carboxylic acid is sourced from PubChem (CID 11886823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).