5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

C9H12O3 — CID 172736725

IUPAC5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC=CC(O)(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-2-7-4-3-5-9(12,6-7)8(10)11/h3-5,12H,2,6H2,1H3,(H,10,11)
InChIKeyINRIENMIAUQVLU-UHFFFAOYSA-N
MW168.19 g/mol
LogP1.10
Rot. Bonds2

About 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid

5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 172736725) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
PubChem CID172736725
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid
SMILESCCC1=CC=CC(O)(C(=O)O)C1
InChIInChI=1S/C9H12O3/c1-2-7-4-3-5-9(12,6-7)8(10)11/h3-5,12H,2,6H2,1H3,(H,10,11)
InChIKeyINRIENMIAUQVLU-UHFFFAOYSA-N
XLogP1.10
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid (CID 172736725) is 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is CCC1=CC=CC(O)(C(=O)O)C1.
What is the InChIKey of 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is INRIENMIAUQVLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-2-7-4-3-5-9(12,6-7)8(10)11/h3-5,12H,2,6H2,1H3,(H,10,11).
What are the key properties of 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid?
5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 168.19 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1-hydroxycyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 172736725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).